#------------------------------------------------------------------------------
#$Date: 2020-04-22 06:38:44 +0300 (Wed, 22 Apr 2020) $
#$Revision: 251012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557847.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1557847
loop_
_publ_author_name
'Manjula, V.'
'Venkateswaramoorthi, R.'
'Dharmaraja, J.'
'Selvanayagam, S.'
_publ_section_title
;
2,6-Diphenyl-3-(prop-2-en-1-yl)piperidin-4-one
;
_journal_coeditor_code HB4345
_journal_issue 4
_journal_name_full IUCrData
_journal_page_first x200526
_journal_paper_doi 10.1107/S241431462000526X
_journal_volume 5
_journal_year 2020
_chemical_formula_iupac 'C20 H21 N O'
_chemical_formula_moiety 'C20 H21 N O'
_chemical_formula_sum 'C20 H21 N O'
_chemical_formula_weight 291.38
_chemical_name_systematic
;
2,6-Diphenyl-3-(prop-2-en-1-yl)piperidin-4-one
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 98.7710(10)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 16.7588(4)
_cell_length_b 23.4597(5)
_cell_length_c 8.7769(2)
_cell_measurement_reflns_used 12118
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 25.8
_cell_measurement_theta_min 2.6
_cell_volume 3410.34(13)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL2018/3 (Sheldrick, 2015) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker SMART APEX CCD'
_diffrn_measurement_method '\w and \f scans'
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0711
_diffrn_reflns_av_unetI/netI 0.0701
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -23
_diffrn_reflns_limit_k_max 33
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 28337
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.497
_diffrn_reflns_theta_min 2.459
_exptl_absorpt_coefficient_mu 0.069
_exptl_absorpt_correction_type none
_exptl_crystal_colour Colourless
_exptl_crystal_density_diffrn 1.135
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description Block
_exptl_crystal_F_000 1248
_exptl_crystal_size_max 0.24
_exptl_crystal_size_mid 0.21
_exptl_crystal_size_min 0.19
_refine_diff_density_max 0.224
_refine_diff_density_min -0.194
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.030
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 203
_refine_ls_number_reflns 5208
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.030
_refine_ls_R_factor_all 0.1723
_refine_ls_R_factor_gt 0.0797
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+2.1792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1648
_refine_ls_wR_factor_ref 0.2005
_reflns_number_gt 2586
_reflns_number_total 5208
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb4345sup1.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1557847
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
2 0 0 1307.36 42.8629 1
-2 0 0 1298.30 43.0998 1
-4 0 0 1130.93 33.6434 3
4 0 0 1065.71 33.6547 3
6 0 0 8.31211 0.69648 3
6 0 0 8.45796 0.68761 2
-8 0 0 96.8430 3.40825 3
8 0 0 91.2862 3.39433 2
8 0 0 88.8823 3.47326 3
-8 0 0 94.1703 3.46109 3
8 0 0 90.4346 3.40053 3
-10 0 0 5.27254 0.77162 3
10 0 0 4.47096 0.92943 3
-10 0 0 5.31190 0.97159 3
10 0 0 4.12188 0.72204 3
10 0 0 4.80096 0.87468 2
12 0 0 74.8285 3.24719 2
-12 0 0 75.3692 3.31263 3
12 0 0 78.6962 3.43646 3
-12 0 0 73.5621 3.23101 3
12 0 0 78.7105 3.26336 3
14 0 0 52.6850 2.93642 3
-14 0 0 51.3736 2.64881 3
14 0 0 49.6399 2.69094 3
-14 0 0 47.1018 2.68771 3
14 0 0 50.9990 2.79534 2
16 0 0 57.2813 3.45246 2
16 0 0 60.8837 3.48521 3
-16 0 0 58.7404 3.14236 3
18 0 0 10.7666 2.31828 3
-18 0 0 9.65471 1.99863 3
20 0 0 30.8960 3.73755 3
-20 0 0 26.4430 3.16303 3
-22 0 0 3.52349 2.74906 3
22 0 0 -1.3628 2.66411 3
3 -1 0 657.467 20.5205 3
-3 -1 0 671.035 20.4863 3
3 -1 0 661.922 20.4747 2
-3 -1 0 687.298 20.5167 3
-3 1 0 675.696 20.5245 3
3 1 0 666.732 20.5127 3
-3 1 0 656.848 20.4760 2
-5 -1 0 0.68076 0.28743 3
5 -1 0 0.58218 0.31578 3
-5 -1 0 0.54957 0.31677 3
5 -1 0 1.01222 0.33736 2
5 -1 0 0.32956 0.34039 3
-5 1 0 0.71978 0.27725 3
5 1 0 0.81064 0.32465 3
5 1 0 0.35243 0.31113 3
-5 1 0 0.22859 0.35630 3
7 -1 0 111.100 4.02740 3
7 -1 0 111.830 3.92228 2
7 -1 0 115.442 3.95871 3
-7 -1 0 111.313 3.98407 3
-7 -1 0 106.677 3.91441 3
-7 1 0 119.314 4.01668 3
7 1 0 113.079 4.03598 3
-7 1 0 115.168 3.94345 3
-9 -1 0 4.70881 0.69388 3
9 -1 0 7.09822 1.03682 2
-9 -1 0 7.48322 1.03069 3
9 -1 0 6.11268 0.83506 3
9 -1 0 7.39675 1.07404 3
9 1 0 6.68000 0.94917 2
9 1 0 6.23035 0.89270 3
-9 1 0 6.19962 0.97382 3
-9 1 0 5.74152 0.78582 3
9 1 0 6.49261 0.86414 3
-11 -1 0 8.57778 1.17577 3
11 -1 0 8.48599 1.18903 3
11 -1 0 5.30472 0.96975 3
11 -1 0 8.17015 1.20619 2
-11 -1 0 8.87745 1.19552 3
-11 1 0 6.41852 1.08157 3
-11 1 0 7.22268 1.01258 3
11 1 0 9.06964 1.37640 3
11 1 0 6.89619 1.07709 2
11 1 0 4.71419 0.89240 3
13 -1 0 25.0385 2.02746 3
-13 -1 0 26.6658 1.88593 3
13 -1 0 26.3946 1.93071 2
13 -1 0 23.8572 1.77319 3
-13 -1 0 25.3263 1.80789 3
-13 1 0 25.2892 1.92110 3
13 1 0 23.9082 1.85376 2
13 1 0 26.8220 2.04095 3
13 1 0 25.0421 1.80167 3
15 -1 0 10.7886 1.83092 2
15 -1 0 6.16751 1.49441 3
15 -1 0 6.08632 1.36237 3
-15 -1 0 7.95821 1.65875 3
-15 -1 0 10.1997 1.62194 3
15 1 0 6.20219 1.60363 3
-15 1 0 6.53315 1.52515 3
15 1 0 7.07944 1.58723 2
-15 1 0 10.0940 1.45086 3
15 1 0 7.41762 1.65990 3
17 -1 0 3.09140 1.87706 3
-17 -1 0 -0.9730 1.22222 3
17 -1 0 6.75575 3.48258 2
-17 1 0 0.09906 1.47448 3
19 -1 0 11.0784 2.22202 3
-19 -1 0 10.6967 1.85989 3
19 1 0 7.69733 2.24970 3
-19 1 0 10.8828 2.06669 3
21 -1 0 10.6298 2.77369 3
-21 -1 0 11.5545 2.44918 3
-21 1 0 15.1514 2.68609 3
21 1 0 18.3266 3.30595 3
-23 -1 0 -0.1296 2.95166 3
23 -1 0 -1.7149 3.02445 3
23 1 0 -2.6245 2.99521 3
-23 1 0 -1.3786 3.03728 3
-2 -2 0 73.4899 2.30091 3
-2 -2 0 70.2678 2.27795 3
2 -2 0 68.7923 2.30873 2
2 -2 0 68.5643 2.29926 3
2 -2 0 68.4222 2.26643 3
-2 2 0 69.0979 2.27041 3
-2 2 0 70.7316 2.31545 3
2 2 0 69.6485 2.29130 3
2 2 0 75.6011 2.30310 3
-2 2 0 67.6429 2.29964 2
4 -2 0 43.7697 1.66839 2
-4 -2 0 38.5704 1.73517 3
4 -2 0 47.9667 1.67125 3
4 -2 0 44.5431 1.71999 3
-4 -2 0 46.9504 1.69243 3
-4 2 0 44.7524 1.70684 3
4 2 0 45.2975 1.67806 3
-4 2 0 43.4334 1.63699 2
-4 2 0 46.6292 1.65774 3
6 -2 0 2.11705 0.49996 3
-6 -2 0 1.66451 0.43790 3
-6 -2 0 1.84389 0.39135 3
6 -2 0 2.07759 0.45017 3
6 -2 0 1.52206 0.51018 2
6 2 0 1.53450 0.46632 3
-6 2 0 2.09028 0.44499 3
-6 2 0 1.21933 0.42880 3
6 2 0 1.97592 0.50642 3
-8 -2 0 126.905 4.49505 3
-8 -2 0 134.298 4.56640 3
8 -2 0 124.096 4.58805 3
8 -2 0 127.638 4.49155 2
-8 2 0 127.277 4.49107 3
8 2 0 129.675 4.53568 3
-8 2 0 130.880 4.56224 3
8 2 0 127.941 4.61036 3
10 -2 0 12.4924 1.13384 3
10 -2 0 12.1638 1.22487 3
-10 -2 0 11.4507 1.06986 3
-10 -2 0 13.4586 1.18685 3
10 -2 0 13.6345 1.18778 2
-10 2 0 13.0291 1.07457 3
-10 2 0 12.6666 1.24112 3
10 2 0 13.7233 1.23774 3
12 -2 0 2.05054 0.90889 3
-12 -2 0 0.57943 0.65618 3
12 -2 0 2.62669 0.90828 3
12 -2 0 1.82748 0.95892 2
-12 -2 0 0.71340 0.86986 3
12 2 0 0.42846 0.87880 2
-12 2 0 0.85916 0.84663 3
12 2 0 0.32455 0.77109 3
12 2 0 2.12257 0.84411 3
-12 2 0 0.72581 0.75039 3
-14 -2 0 7.32428 1.57291 3
14 -2 0 6.28673 1.41347 3
14 -2 0 8.70648 1.61109 2
14 -2 0 4.88483 1.09865 3
-14 -2 0 6.13316 1.28295 3
-14 2 0 6.29808 1.18387 3
-14 2 0 7.69895 1.45237 3
14 2 0 7.09135 1.35587 3
14 2 0 3.26103 1.17480 3
14 2 0 8.66372 1.61500 2
16 -2 0 21.9099 2.33097 3
-16 -2 0 26.1711 2.16937 3
16 -2 0 24.9612 2.55923 2
16 -2 0 24.2250 2.53429 3
16 2 0 20.9666 2.54706 2
16 2 0 26.8783 2.48019 3
-16 2 0 27.7843 2.14447 3
18 -2 0 10.0040 2.08856 3
-18 -2 0 13.0945 2.08851 3
18 2 0 7.01846 2.14031 3
-18 2 0 7.29796 1.81539 3
-20 -2 0 -2.3159 2.02778 3
20 -2 0 2.08175 2.55457 3
20 2 0 -1.3450 2.17916 3
-20 2 0 3.18543 1.90631 3
-22 -2 0 0.95323 2.57320 3
22 -2 0 0.82501 2.87747 3
22 2 0 1.38667 2.92458 3
-22 2 0 -2.7956 2.46022 3
-1 -3 0 1440.83 44.1890 1
1 -3 0 1433.87 44.3456 1
1 3 0 1385.77 44.2056 1
-1 3 0 1399.60 44.3517 1
-3 -3 0 260.072 7.80045 3
3 -3 0 239.445 7.76433 3
3 -3 0 246.195 7.82596 3
3 -3 0 250.720 7.85199 2
-3 -3 0 250.949 7.81699 3
-3 3 0 248.987 7.83062 2
-3 3 0 254.903 7.78510 3
3 3 0 246.006 7.81627 3
-3 3 0 249.069 7.84269 3
3 3 0 248.547 7.81199 3
5 -3 0 0.08676 0.37162 3
-5 -3 0 0.04364 0.29179 3
5 -3 0 -0.3170 0.33493 2
5 -3 0 -0.0190 0.24882 3
-5 -3 0 -0.1236 0.21868 3
5 3 0 0.07153 0.28707 3
-5 3 0 0.15652 0.30646 2
-5 3 0 -0.1334 0.22871 3
5 3 0 0.09935 0.29676 3
-5 3 0 0.65438 0.37036 3
7 -3 0 86.8657 3.11794 3
7 -3 0 85.0743 3.23430 3
7 -3 0 86.1877 3.15033 2
-7 -3 0 81.2567 3.10579 3
-7 -3 0 91.8319 3.19266 3
7 3 0 83.3877 3.19258 3
-7 3 0 87.0501 3.12355 3
7 3 0 86.7555 3.17899 3
-7 3 0 86.8099 3.21735 3
9 -3 0 150.099 5.50099 3
-9 -3 0 156.819 5.42623 3
-9 -3 0 163.496 5.41653 3
9 -3 0 153.820 5.39950 2
-9 3 0 153.071 5.38368 3
9 3 0 151.426 5.49625 3
-9 3 0 157.063 5.46464 3
11 -3 0 10.4133 1.46850 3
-11 -3 0 7.43153 1.07419 3
11 -3 0 7.90875 1.13684 3
11 -3 0 8.21266 1.26550 2
-11 -3 0 8.22264 1.15478 3
11 3 0 9.00616 1.40207 3
11 3 0 8.11617 1.12147 3
-11 3 0 7.05589 0.99630 3
-11 3 0 8.10195 1.29033 3
-13 -3 0 12.1535 1.61527 3
-13 -3 0 13.2606 1.67082 3
13 -3 0 9.99624 1.39640 3
13 -3 0 15.2390 1.67113 2
13 -3 0 13.6567 1.93784 3
13 3 0 9.93827 1.43351 3
13 3 0 15.4342 1.86986 2
-13 3 0 11.6026 1.57771 3
-13 3 0 9.33738 1.31661 3
13 3 0 9.28848 1.57968 3
15 -3 0 -0.7642 1.41651 2
-15 -3 0 0.69973 0.87385 3
15 -3 0 -0.9139 1.26617 3
-15 -3 0 0.69500 1.08594 3
15 -3 0 -0.9950 1.01699 3
15 3 0 -0.9885 1.13207 3
-15 3 0 -0.2203 1.36363 3
15 3 0 -1.1097 1.04180 3
15 3 0 -1.5152 1.33034 2
17 -3 0 2.79078 1.61407 3
17 -3 0 1.89747 2.25005 2
-17 -3 0 2.60981 1.88661 3
-17 3 0 -0.8639 1.28789 3
17 3 0 1.87603 1.53586 3
19 -3 0 2.96285 2.06647 3
-19 -3 0 -1.4797 1.53070 3
-19 3 0 -1.3137 1.52376 3
19 3 0 1.31226 2.08792 3
21 -3 0 11.5194 2.92880 3
-21 -3 0 10.8929 2.54802 3
-21 3 0 3.02503 2.15575 3
21 3 0 10.0444 3.03312 3
23 -3 0 -1.0586 3.48859 3
-23 -3 0 -0.5423 3.05556 3
23 3 0 2.05572 3.60069 3
-23 3 0 4.27031 3.21011 3
0 -4 0 3071.82 94.0132 1
0 4 0 3053.50 94.0456 1
-2 -4 0 76.1318 2.47973 3
2 -4 0 75.4718 2.62852 2
-2 -4 0 80.7355 2.46605 3
2 -4 0 77.2771 2.41974 3
2 4 0 75.4124 2.49316 3
-2 4 0 75.7617 2.60244 2
2 4 0 74.9364 2.48329 3
-2 4 0 75.9724 2.44642 3
-2 4 0 72.2694 2.48627 3
-4 -4 0 3.81735 0.45855 3
4 -4 0 3.95735 0.40873 3
4 -4 0 3.81663 0.53352 2
4 -4 0 4.31896 0.52902 3
-4 -4 0 3.72623 0.52327 3
-4 4 0 4.01698 0.48047 2
4 4 0 4.12381 0.46236 3
-4 4 0 4.29629 0.43738 3
-4 4 0 3.69051 0.51687 3
6 -4 0 32.1001 1.47285 2
6 -4 0 32.0303 1.37317 3
6 -4 0 30.1720 1.46330 3
-6 -4 0 31.7451 1.42395 3
-6 -4 0 30.6577 1.37763 3
-6 4 0 30.1291 1.35753 3
6 4 0 33.6029 1.45917 3
-6 4 0 30.4283 1.43165 2
-6 4 0 33.0713 1.48383 3
6 4 0 31.5132 1.43902 3
-8 -4 0 295.538 9.52859 3
8 -4 0 291.219 9.46891 3
8 -4 0 296.717 9.54626 2
8 -4 0 280.317 9.58981 3
-8 -4 0 289.993 9.49361 3
-8 4 0 305.800 9.52511 3
-8 4 0 298.348 9.60609 3
8 4 0 287.929 9.58448 3
-10 -4 0 208.833 7.05113 3
10 -4 0 203.859 7.18477 3
10 -4 0 204.160 7.06301 2
10 -4 0 210.657 7.02001 3
-10 -4 0 201.605 7.04402 3
10 4 0 210.497 7.20927 3
-10 4 0 203.851 7.11485 3
-10 4 0 210.739 7.05909 3
12 -4 0 96.6814 3.97785 2
-12 -4 0 99.9280 3.94314 3
12 -4 0 95.4032 3.87547 3
-12 -4 0 100.760 3.91538 3
12 -4 0 96.5662 4.08437 3
12 4 0 104.873 3.98959 3
-12 4 0 91.5059 3.93024 3
12 4 0 96.5850 4.08849 3
-12 4 0 93.8648 3.88306 3
-14 -4 0 52.7233 2.69471 3
14 -4 0 49.0940 2.96994 3
14 -4 0 51.7984 2.74818 3
14 -4 0 51.1072 2.88664 2
-14 4 0 46.5654 2.83074 3
14 4 0 56.5357 2.84545 3
-14 4 0 50.8455 2.68620 3
14 4 0 54.3342 2.90727 2
14 4 0 52.5815 2.95565 3
16 -4 0 0.80399 1.71846 2
-16 -4 0 2.20446 1.23332 3
16 -4 0 1.69327 1.50747 3
16 -4 0 4.80793 1.54255 3
16 4 0 0.74377 1.16691 3
-16 4 0 0.41038 1.10768 3
-18 -4 0 2.79900 1.49173 3
18 -4 0 -1.7407 1.78505 3
-18 4 0 0.83637 1.41975 3
18 4 0 0.48996 1.61842 3
20 -4 0 5.38141 2.48067 3
-20 -4 0 8.54482 2.07873 3
-20 4 0 3.89126 2.08782 3
20 4 0 7.63965 2.48805 3
-22 -4 0 0.55681 2.51708 3
22 -4 0 -6.2385 2.94290 3
-22 4 0 2.71909 2.53217 3
22 4 0 2.24131 3.17418 3
1 -5 0 300.650 9.29592 2
1 5 0 293.543 9.02396 3
-1 5 0 290.469 9.29032 2
1 5 0 291.665 9.04448 3
-3 -5 0 137.998 4.24433 3
3 -5 0 133.688 4.25943 3
3 -5 0 129.056 4.18403 3
3 -5 0 131.051 4.42210 2
-3 -5 0 130.045 4.26240 3
3 5 0 137.219 4.29699 3
-3 5 0 131.004 4.38712 2
-3 5 0 134.118 4.22298 3
-3 5 0 129.335 4.29051 3
3 5 0 129.282 4.26610 3
5 -5 0 28.7089 1.34298 3
5 -5 0 28.7801 1.36488 2
5 -5 0 28.5583 1.20185 3
-5 -5 0 26.3508 1.23013 3
-5 -5 0 28.4434 1.26242 3
5 5 0 29.5604 1.28510 3
-5 5 0 29.8705 1.24196 3
-5 5 0 29.4491 1.34326 3
-5 5 0 28.0389 1.30759 2
5 5 0 28.1548 1.29117 3
7 -5 0 879.888 27.5671 3
-7 -5 0 919.630 27.5537 3
-7 -5 0 914.762 27.5162 3
7 -5 0 900.896 27.5674 2
7 -5 0 870.094 27.4530 3
-7 5 0 899.917 27.5895 3
7 5 0 898.584 27.5899 3
-7 5 0 837.777 27.4726 3
-7 5 0 886.470 27.4822 2
7 5 0 884.053 27.5514 3
-9 -5 0 15.0067 1.22368 3
9 -5 0 16.6435 1.29435 2
-9 -5 0 16.2806 1.13359 3
9 -5 0 18.2388 1.17657 3
9 -5 0 17.0401 1.28772 3
9 5 0 16.5585 1.22634 3
-9 5 0 15.3443 1.12370 3
-9 5 0 15.8656 1.31829 3
9 5 0 17.6038 1.22188 3
11 -5 0 12.2432 1.44010 2
-11 -5 0 12.5854 1.22765 3
-11 -5 0 13.8412 1.35526 3
11 -5 0 15.2948 1.47208 3
11 -5 0 18.1362 1.34808 3
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4 8 -12 5.58175 3.78468 3
-4 8 12 -1.0833 3.43759 2
-4 8 12 2.87692 3.55060 3
2 -8 -12 -3.6283 3.90081 3
2 8 -12 -1.0317 3.76082 3
-2 8 12 1.72464 3.70700 3
-2 8 12 -3.4878 3.38015 2
0 -8 -12 4.11732 4.80927 3
0 8 -12 1.41218 3.79397 3
0 8 12 -0.3367 3.80637 3
5 -9 -12 -1.3934 4.91421 3
-5 9 12 -1.5246 3.63743 3
5 9 -12 -4.3218 3.75055 3
-5 9 12 0.71320 3.45152 2
3 -9 -12 -4.0286 4.51611 3
-3 9 12 -0.7462 3.60807 3
-3 9 12 1.65807 3.53647 2
3 9 -12 6.37483 4.26117 3
-1 9 12 4.08879 4.19910 3
0 0 0 0.00 0.00 0
_exptl_absorpt_process_details 'SADABS 2014/5'
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_max 0.7461
_exptl_absorpt_correction_T_min 0.6922
_exptl_special_details
)
The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 0.71053 16.732 23.425 8.765 90.022 98.730 89.975
)
;
_shelx_hkl_checksum 79000
_shelx_res_file
;
TITL KA396 in C2/c
shelx.res
created by SHELXL-2018/3 at 13:13:00 on 22-Mar-2020
CELL 0.71073 16.7588 23.4597 8.7769 90.000 98.771 90.000
ZERR 8.00 0.0004 0.0005 0.0002 0.000 0.001 0.000
LATT 7
SYMM - X, Y, 1/2 - Z
SFAC C H N O
UNIT 160 168 8 8
MERG 2
DFIX 0.86 0.01 N1 H1N
FMAP 2
ACTA
BOND
BOND $H
CONF
WPDB 1
L.S. 20
PLAN -5
WGHT 0.073600 2.179200
FVAR 0.23737
H1N 2 0.136476 0.396353 0.400812 11.00000 0.03380
MOLE 1
O1 4 0.207274 0.252426 0.759583 11.00000 0.06900 0.05250 =
0.10449 0.01975 0.01104 0.00949
N1 3 0.146207 0.383869 0.493217 11.00000 0.03479 0.05177 =
0.04626 0.00374 0.00895 -0.00142
C1 1 0.085890 0.340783 0.514420 11.00000 0.04126 0.04234 =
0.05440 -0.00435 0.01335 -0.00134
AFIX 13
H1 2 0.091163 0.308720 0.445077 11.00000 -1.20000
AFIX 0
C2 1 0.103386 0.319596 0.681140 11.00000 0.04761 0.05457 =
0.06239 0.00841 0.01928 0.00216
AFIX 23
H2A 2 0.093153 0.349981 0.750586 11.00000 -1.20000
H2B 2 0.067787 0.288036 0.694966 11.00000 -1.20000
AFIX 0
C3 1 0.189388 0.300654 0.718920 11.00000 0.05286 0.05317 =
0.05125 0.00245 0.01248 0.00910
C4 1 0.251158 0.344433 0.688827 11.00000 0.04388 0.05177 =
0.04784 -0.00182 0.00983 0.00714
AFIX 13
H4 2 0.244557 0.378105 0.751803 11.00000 -1.20000
AFIX 0
C5 1 0.228840 0.361466 0.516690 11.00000 0.03738 0.04784 =
0.04788 -0.00604 0.01276 0.00047
AFIX 13
H5 2 0.230394 0.327262 0.453108 11.00000 -1.20000
AFIX 0
C6 1 0.000957 0.363876 0.479862 11.00000 0.03853 0.04562 =
0.05436 0.00307 0.01191 -0.00448
C7 1 -0.017193 0.418646 0.518694 11.00000 0.04041 0.04801 =
0.12164 -0.00345 0.01256 -0.00645
AFIX 43
H7 2 0.023993 0.443022 0.561372 11.00000 -1.20000
AFIX 0
C8 1 -0.096510 0.437870 0.494720 11.00000 0.05211 0.04911 =
0.14781 0.00250 0.01684 0.00660
AFIX 43
H8 2 -0.108226 0.474984 0.521265 11.00000 -1.20000
AFIX 0
C9 1 -0.157975 0.401899 0.431491 11.00000 0.03948 0.07601 =
0.09248 0.01433 0.00602 0.00347
AFIX 43
H9 2 -0.210973 0.414956 0.413381 11.00000 -1.20000
AFIX 0
C10 1 -0.140822 0.347618 0.396003 11.00000 0.04299 0.07745 =
0.05857 0.00209 0.00112 -0.01546
AFIX 43
H10 2 -0.182316 0.323007 0.356199 11.00000 -1.20000
AFIX 0
C11 1 -0.061780 0.328560 0.418684 11.00000 0.04975 0.05392 =
0.05130 -0.00382 0.00789 -0.00956
AFIX 43
H11 2 -0.050688 0.291315 0.392277 11.00000 -1.20000
AFIX 0
C12 1 0.338017 0.323001 0.731852 11.00000 0.04877 0.07260 =
0.06979 0.00546 0.00688 0.01169
AFIX 23
H12A 2 0.342670 0.286037 0.684469 11.00000 -1.20000
H12B 2 0.374059 0.349014 0.689870 11.00000 -1.20000
AFIX 0
C13 1 0.364442 0.317781 0.901306 11.00000 0.07201 0.07094 =
0.08515 -0.00037 -0.00479 0.01578
AFIX 43
H13 2 0.330510 0.298403 0.958095 11.00000 -1.20000
AFIX 0
C14 1 0.431031 0.338169 0.975425 11.00000 0.10461 0.12030 =
0.11296 -0.02802 -0.02896 0.00740
AFIX 93
H14A 2 0.466503 0.357808 0.922576 11.00000 -1.20000
H14B 2 0.443395 0.333178 1.081520 11.00000 -1.20000
AFIX 0
C15 1 0.285952 0.405147 0.467538 11.00000 0.03526 0.06019 =
0.04131 -0.00040 0.00593 0.00171
C16 1 0.341507 0.389225 0.372398 11.00000 0.04173 0.07928 =
0.06626 -0.00455 0.01970 0.00296
AFIX 43
H16 2 0.342811 0.351815 0.337808 11.00000 -1.20000
AFIX 0
C17 1 0.394338 0.428743 0.329679 11.00000 0.04702 0.10776 =
0.08694 0.00392 0.03094 -0.00064
AFIX 43
H17 2 0.431583 0.417627 0.267007 11.00000 -1.20000
AFIX 0
C18 1 0.393168 0.484075 0.377573 11.00000 0.05284 0.10315 =
0.08252 0.01434 0.01564 -0.02455
AFIX 43
H18 2 0.429663 0.510311 0.348618 11.00000 -1.20000
AFIX 0
C19 1 0.337621 0.500672 0.468911 11.00000 0.07424 0.06935 =
0.08198 -0.00015 0.01598 -0.02049
AFIX 43
H19 2 0.335531 0.538466 0.500032 11.00000 -1.20000
AFIX 0
C20 1 0.284867 0.461123 0.514461 11.00000 0.05630 0.06462 =
0.06570 -0.00777 0.02206 -0.00746
AFIX 43
H20 2 0.248064 0.472486 0.577783 11.00000 -1.20000
AFIX 0
HKLF 4
REM KA396 in C2/c
REM wR2 = 0.2005, GooF = S = 1.030, Restrained GooF = 1.030 for all data
REM R1 = 0.0797 for 2586 Fo > 4sig(Fo) and 0.1723 for all 5208 data
REM 203 parameters refined using 1 restraints
END
WGHT 0.0738 2.1869
REM Highest difference peak 0.224, deepest hole -0.194, 1-sigma level 0.045
Q1 1 0.3889 0.3534 0.7858 11.00000 0.05 0.22
Q2 1 -0.0098 0.4300 0.4135 11.00000 0.05 0.22
Q3 1 -0.0908 0.4496 0.3745 11.00000 0.05 0.18
Q4 1 -0.1081 0.4780 0.4144 11.00000 0.05 0.18
Q5 1 0.2954 0.3399 0.7135 11.00000 0.05 0.16
;
_shelx_res_checksum 52777
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H H1N 0.1365(10) 0.3964(7) 0.4008(13) 0.034(5) Uiso d 1 . .
O O1 0.20727(10) 0.25243(7) 0.7596(2) 0.0756(5) Uani d 1 . .
N N1 0.14621(9) 0.38387(7) 0.4932(2) 0.0440(4) Uani d 1 . .
C C1 0.08589(11) 0.34078(9) 0.5144(2) 0.0454(5) Uani d 1 . .
H H1 0.091163 0.308720 0.445077 0.054 Uiso calc 1 . .
C C2 0.10339(12) 0.31960(10) 0.6811(3) 0.0537(5) Uani d 1 . .
H H2A 0.093153 0.349981 0.750586 0.064 Uiso calc 1 . .
H H2B 0.067787 0.288036 0.694966 0.064 Uiso calc 1 . .
C C3 0.18939(13) 0.30065(10) 0.7189(2) 0.0520(5) Uani d 1 . .
C C4 0.25116(12) 0.34443(9) 0.6888(2) 0.0475(5) Uani d 1 . .
H H4 0.244557 0.378105 0.751803 0.057 Uiso calc 1 . .
C C5 0.22884(11) 0.36147(9) 0.5167(2) 0.0437(5) Uani d 1 . .
H H5 0.230394 0.327262 0.453108 0.052 Uiso calc 1 . .
C C6 0.00096(11) 0.36388(9) 0.4799(2) 0.0457(5) Uani d 1 . .
C C7 -0.01719(13) 0.41865(10) 0.5187(3) 0.0700(7) Uani d 1 . .
H H7 0.023993 0.443022 0.561372 0.084 Uiso calc 1 . .
C C8 -0.09651(15) 0.43787(11) 0.4947(4) 0.0828(9) Uani d 1 . .
H H8 -0.108226 0.474984 0.521265 0.099 Uiso calc 1 . .
C C9 -0.15798(13) 0.40190(12) 0.4315(3) 0.0697(7) Uani d 1 . .
H H9 -0.210973 0.414956 0.413381 0.084 Uiso calc 1 . .
C C10 -0.14082(13) 0.34762(12) 0.3960(3) 0.0604(6) Uani d 1 . .
H H10 -0.182316 0.323007 0.356199 0.072 Uiso calc 1 . .
C C11 -0.06178(12) 0.32856(10) 0.4187(2) 0.0516(5) Uani d 1 . .
H H11 -0.050688 0.291315 0.392277 0.062 Uiso calc 1 . .
C C12 0.33802(13) 0.32300(11) 0.7319(3) 0.0639(6) Uani d 1 . .
H H12A 0.342670 0.286037 0.684469 0.077 Uiso calc 1 . .
H H12B 0.374059 0.349014 0.689870 0.077 Uiso calc 1 . .
C C13 0.36444(17) 0.31778(12) 0.9013(3) 0.0778(8) Uani d 1 . .
H H13 0.330510 0.298403 0.958095 0.093 Uiso calc 1 . .
C C14 0.4310(2) 0.33817(16) 0.9754(5) 0.1174(13) Uani d 1 . .
H H14A 0.466503 0.357808 0.922576 0.141 Uiso calc 1 . .
H H14B 0.443395 0.333178 1.081520 0.141 Uiso calc 1 . .
C C15 0.28595(11) 0.40515(9) 0.4675(2) 0.0456(5) Uani d 1 . .
C C16 0.34151(12) 0.38922(11) 0.3724(3) 0.0612(6) Uani d 1 . .
H H16 0.342811 0.351815 0.337808 0.073 Uiso calc 1 . .
C C17 0.39434(14) 0.42874(14) 0.3297(3) 0.0784(8) Uani d 1 . .
H H17 0.431583 0.417627 0.267007 0.094 Uiso calc 1 . .
C C18 0.39317(15) 0.48407(15) 0.3776(3) 0.0789(8) Uani d 1 . .
H H18 0.429663 0.510311 0.348618 0.095 Uiso calc 1 . .
C C19 0.33762(16) 0.50067(12) 0.4689(3) 0.0748(7) Uani d 1 . .
H H19 0.335531 0.538466 0.500032 0.090 Uiso calc 1 . .
C C20 0.28487(13) 0.46112(10) 0.5145(3) 0.0609(6) Uani d 1 . .
H H20 0.248064 0.472486 0.577783 0.073 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0690(11) 0.0525(11) 0.1045(14) 0.0095(8) 0.0110(9) 0.0197(10)
N1 0.0348(8) 0.0518(11) 0.0463(10) -0.0014(7) 0.0090(7) 0.0037(8)
C1 0.0413(10) 0.0423(12) 0.0544(12) -0.0013(8) 0.0133(9) -0.0044(9)
C2 0.0476(12) 0.0546(13) 0.0624(14) 0.0022(10) 0.0193(10) 0.0084(11)
C3 0.0529(12) 0.0532(14) 0.0512(12) 0.0091(10) 0.0125(9) 0.0024(10)
C4 0.0439(11) 0.0518(12) 0.0478(11) 0.0071(9) 0.0098(9) -0.0018(9)
C5 0.0374(10) 0.0478(12) 0.0479(11) 0.0005(8) 0.0128(8) -0.0060(9)
C6 0.0385(10) 0.0456(12) 0.0544(12) -0.0045(8) 0.0119(9) 0.0031(9)
C7 0.0404(12) 0.0480(14) 0.122(2) -0.0064(10) 0.0126(12) -0.0035(14)
C8 0.0521(14) 0.0491(15) 0.148(3) 0.0066(11) 0.0168(15) 0.0025(16)
C9 0.0395(12) 0.0760(18) 0.0925(19) 0.0035(11) 0.0060(12) 0.0143(14)
C10 0.0430(12) 0.0775(18) 0.0586(14) -0.0155(11) 0.0011(10) 0.0021(12)
C11 0.0498(12) 0.0539(13) 0.0513(12) -0.0096(10) 0.0079(9) -0.0038(10)
C12 0.0488(13) 0.0726(16) 0.0698(16) 0.0117(11) 0.0069(11) 0.0055(12)
C13 0.0720(17) 0.0709(18) 0.0851(19) 0.0158(14) -0.0048(14) -0.0004(14)
C14 0.105(3) 0.120(3) 0.113(3) 0.007(2) -0.029(2) -0.028(2)
C15 0.0353(10) 0.0602(14) 0.0413(10) 0.0017(9) 0.0059(8) -0.0004(9)
C16 0.0417(12) 0.0793(17) 0.0663(14) 0.0030(11) 0.0197(10) -0.0045(12)
C17 0.0470(13) 0.108(2) 0.0869(19) -0.0006(14) 0.0309(13) 0.0039(17)
C18 0.0528(14) 0.103(2) 0.0825(18) -0.0246(15) 0.0156(13) 0.0143(17)
C19 0.0742(17) 0.0693(18) 0.0820(18) -0.0205(13) 0.0160(14) -0.0002(14)
C20 0.0563(13) 0.0646(16) 0.0657(15) -0.0075(11) 0.0221(11) -0.0078(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C5 . . 113.02(16) ?
C1 N1 H1N . . 108.8(12) ?
C5 N1 H1N . . 107.2(12) ?
N1 C1 C6 . . 112.05(16) ?
N1 C1 C2 . . 108.11(16) ?
C6 C1 C2 . . 110.23(16) ?
N1 C1 H1 . . 108.8 ?
C6 C1 H1 . . 108.8 ?
C2 C1 H1 . . 108.8 ?
C3 C2 C1 . . 110.24(16) ?
C3 C2 H2A . . 109.6 ?
C1 C2 H2A . . 109.6 ?
C3 C2 H2B . . 109.6 ?
C1 C2 H2B . . 109.6 ?
H2A C2 H2B . . 108.1 ?
O1 C3 C2 . . 122.0(2) ?
O1 C3 C4 . . 122.82(19) ?
C2 C3 C4 . . 114.97(18) ?
C3 C4 C12 . . 112.63(19) ?
C3 C4 C5 . . 105.99(17) ?
C12 C4 C5 . . 113.78(16) ?
C3 C4 H4 . . 108.1 ?
C12 C4 H4 . . 108.1 ?
C5 C4 H4 . . 108.1 ?
N1 C5 C15 . . 110.06(16) ?
N1 C5 C4 . . 108.14(14) ?
C15 C5 C4 . . 112.57(16) ?
N1 C5 H5 . . 108.7 ?
C15 C5 H5 . . 108.7 ?
C4 C5 H5 . . 108.7 ?
C7 C6 C11 . . 118.21(19) ?
C7 C6 C1 . . 121.52(18) ?
C11 C6 C1 . . 120.08(19) ?
C6 C7 C8 . . 120.6(2) ?
C6 C7 H7 . . 119.7 ?
C8 C7 H7 . . 119.7 ?
C9 C8 C7 . . 120.0(2) ?
C9 C8 H8 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C10 C9 C8 . . 119.8(2) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
C9 C10 C11 . . 120.2(2) ?
C9 C10 H10 . . 119.9 ?
C11 C10 H10 . . 119.9 ?
C6 C11 C10 . . 121.2(2) ?
C6 C11 H11 . . 119.4 ?
C10 C11 H11 . . 119.4 ?
C13 C12 C4 . . 113.5(2) ?
C13 C12 H12A . . 108.9 ?
C4 C12 H12A . . 108.9 ?
C13 C12 H12B . . 108.9 ?
C4 C12 H12B . . 108.9 ?
H12A C12 H12B . . 107.7 ?
C14 C13 C12 . . 125.0(3) ?
C14 C13 H13 . . 117.5 ?
C12 C13 H13 . . 117.5 ?
C13 C14 H14A . . 120.0 ?
C13 C14 H14B . . 120.0 ?
H14A C14 H14B . . 120.0 ?
C20 C15 C16 . . 118.4(2) ?
C20 C15 C5 . . 121.60(18) ?
C16 C15 C5 . . 120.0(2) ?
C17 C16 C15 . . 120.0(2) ?
C17 C16 H16 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C18 C17 C16 . . 121.2(2) ?
C18 C17 H17 . . 119.4 ?
C16 C17 H17 . . 119.4 ?
C17 C18 C19 . . 119.5(2) ?
C17 C18 H18 . . 120.3 ?
C19 C18 H18 . . 120.3 ?
C18 C19 C20 . . 119.9(3) ?
C18 C19 H19 . . 120.0 ?
C20 C19 H19 . . 120.0 ?
C15 C20 C19 . . 121.0(2) ?
C15 C20 H20 . . 119.5 ?
C19 C20 H20 . . 119.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C3 . 1.210(3) ?
N1 C1 . 1.461(2) ?
N1 C5 . 1.466(2) ?
N1 H1N . 0.854(9) ?
C1 C6 . 1.510(3) ?
C1 C2 . 1.531(3) ?
C1 H1 . 0.9800 ?
C2 C3 . 1.496(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.510(3) ?
C4 C12 . 1.532(3) ?
C4 C5 . 1.552(3) ?
C4 H4 . 0.9800 ?
C5 C15 . 1.509(3) ?
C5 H5 . 0.9800 ?
C6 C7 . 1.375(3) ?
C6 C11 . 1.381(3) ?
C7 C8 . 1.389(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.381(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.352(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.383(3) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 C13 . 1.491(4) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.295(4) ?
C13 H13 . 0.9300 ?
C14 H14A . 0.9300 ?
C14 H14B . 0.9300 ?
C15 C20 . 1.377(3) ?
C15 C16 . 1.393(3) ?
C16 C17 . 1.373(4) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.365(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.374(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.382(3) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C1 C6 . . . . -176.38(16) ?
C5 N1 C1 C2 . . . . 61.9(2) ?
N1 C1 C2 C3 . . . . -53.1(2) ?
C6 C1 C2 C3 . . . . -175.88(17) ?
C1 C2 C3 O1 . . . . -120.6(2) ?
C1 C2 C3 C4 . . . . 54.2(2) ?
O1 C3 C4 C12 . . . . -6.1(3) ?
C2 C3 C4 C12 . . . . 179.14(18) ?
O1 C3 C4 C5 . . . . 118.9(2) ?
C2 C3 C4 C5 . . . . -55.8(2) ?
C1 N1 C5 C15 . . . . 170.62(16) ?
C1 N1 C5 C4 . . . . -66.1(2) ?
C3 C4 C5 N1 . . . . 58.6(2) ?
C12 C4 C5 N1 . . . . -177.06(18) ?
C3 C4 C5 C15 . . . . -179.56(16) ?
C12 C4 C5 C15 . . . . -55.3(2) ?
N1 C1 C6 C7 . . . . -37.4(3) ?
C2 C1 C6 C7 . . . . 83.0(3) ?
N1 C1 C6 C11 . . . . 147.64(19) ?
C2 C1 C6 C11 . . . . -91.9(2) ?
C11 C6 C7 C8 . . . . -0.9(4) ?
C1 C6 C7 C8 . . . . -175.9(2) ?
C6 C7 C8 C9 . . . . 0.0(5) ?
C7 C8 C9 C10 . . . . 1.3(4) ?
C8 C9 C10 C11 . . . . -1.9(4) ?
C7 C6 C11 C10 . . . . 0.4(3) ?
C1 C6 C11 C10 . . . . 175.5(2) ?
C9 C10 C11 C6 . . . . 1.0(3) ?
C3 C4 C12 C13 . . . . -70.9(3) ?
C5 C4 C12 C13 . . . . 168.4(2) ?
C4 C12 C13 C14 . . . . -130.5(3) ?
N1 C5 C15 C20 . . . . 48.1(2) ?
C4 C5 C15 C20 . . . . -72.7(2) ?
N1 C5 C15 C16 . . . . -131.9(2) ?
C4 C5 C15 C16 . . . . 107.4(2) ?
C20 C15 C16 C17 . . . . 1.1(3) ?
C5 C15 C16 C17 . . . . -179.0(2) ?
C15 C16 C17 C18 . . . . -0.7(4) ?
C16 C17 C18 C19 . . . . -0.6(4) ?
C17 C18 C19 C20 . . . . 1.5(4) ?
C16 C15 C20 C19 . . . . -0.2(3) ?
C5 C15 C20 C19 . . . . 179.8(2) ?
C18 C19 C20 C15 . . . . -1.1(4) ?
_cod_database_fobs_code 1557847