#------------------------------------------------------------------------------
#$Date: 2024-12-07 18:31:04 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296744 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312729.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_2312729
loop_
_publ_author_name
'Monge-Hoyos, Kevin'
'Moreno-Fuquen, Rodolfo'
'Arango-Daraviña, Kevin'
'Ellena, Javier'
'Santiago, Pedro H. O.'
_publ_section_title
;
Synthesis, XRD structural analysis and theoretical studies of a potential
inhibitor against rheumatoid arthritis (RA).
;
_journal_coeditor_code ZO3059
_journal_issue 'Pt 11'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first 707
_journal_page_last 715
_journal_paper_doi 10.1107/S2053229624010106
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'C8 H5 N3 O4 S'
_chemical_formula_moiety 'C8 H5 N3 O4 S'
_chemical_formula_sum 'C8 H5 N3 O4 S'
_chemical_formula_weight 239.21
_chemical_name_systematic
;
N-(5-Nitrothiazol-2-yl)furan-2-carboxamide
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_cell_angle_alpha 90
_cell_angle_beta 98.022(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.8126(4)
_cell_length_b 13.0399(5)
_cell_length_c 5.62760(10)
_cell_measurement_reflns_used 3557
_cell_measurement_temperature 293
_cell_measurement_theta_max 26.376
_cell_measurement_theta_min 3.124
_cell_volume 931.03(5)
_computing_cell_refinement
;
HKL SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2000)
;
_computing_data_reduction
;
HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
OLEX2 (Bourhis et al., 2015; Dolomanov et al.,
2009)
;
_computing_publication_material
;
OLEX2 (Bourhis et al., 2015; Dolomanov et al.,
2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type 'Nonius KappaCCD'
_diffrn_measurement_method 'CCD rotation images, thick slices'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0193
_diffrn_reflns_av_unetI/netI 0.0284
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 7
_diffrn_reflns_limit_l_min -7
_diffrn_reflns_number 3557
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.376
_diffrn_reflns_theta_min 3.124
_diffrn_source 'fine-focus sealed tube'
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.351
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_correction_T_min 0.657
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2010)
;
_exptl_crystal_colour 'light brown'
_exptl_crystal_density_diffrn 1.707
_exptl_crystal_description plate
_exptl_crystal_F_000 488
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.16
_exptl_crystal_size_min 0.12
_refine_diff_density_max 0.511
_refine_diff_density_min -0.307
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.101
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 145
_refine_ls_number_reflns 1885
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.101
_refine_ls_R_factor_all 0.0629
_refine_ls_R_factor_gt 0.0470
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.2947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1183
_refine_ls_wR_factor_ref 0.1351
_reflns_number_gt 1479
_reflns_number_total 1885
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zo3059sup1.cif
_cod_data_source_block I
_cod_database_code 2312729
_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 0 618.00 10.00 1
-3 0 0 180.70 3.30 1
-4 0 0 637.20 10.40 1
-5 0 0 357.20 6.10 1
-6 0 0 430.50 7.50 1
-7 0 0 10.80 0.80 1
-8 0 0 564.10 9.80 1
-9 0 0 182.90 4.10 1
-10 0 0 1003.10 18.30 1
-11 0 0 3.50 0.90 1
-12 0 0 11.00 1.30 1
-13 0 0 4.70 1.10 1
-14 0 0 39.80 3.40 1
-15 0 0 43.90 3.70 1
-2 -1 0 1.60 0.20 1
2 1 0 1.70 0.20 1
-3 -1 0 335.10 5.70 1
3 1 0 337.80 5.70 1
-4 -1 0 1207.20 19.40 1
4 1 0 1216.00 19.50 1
-5 -1 0 1496.80 23.80 1
5 1 0 1475.20 23.60 1
-6 -1 0 445.70 7.70 1
6 1 0 459.40 7.80 1
-7 -1 0 42.40 1.30 1
7 1 0 39.00 1.30 1
-8 -1 0 16.80 1.00 1
8 1 0 19.80 1.10 1
-9 -1 0 32.20 1.50 1
9 1 0 34.70 1.40 1
-10 -1 0 1.70 0.70 1
10 1 0 1.20 0.70 1
-11 -1 0 140.00 3.80 1
11 1 0 146.20 3.90 1
-12 -1 0 78.20 2.90 1
12 1 0 85.20 2.90 1
-13 -1 0 17.00 1.40 1
13 1 0 12.90 1.70 1
-14 -1 0 39.10 2.60 1
14 1 0 34.90 4.20 1
-15 -1 0 13.70 2.30 1
15 1 0 11.90 3.30 1
0 -2 0 6.70 0.50 1
0 2 0 6.20 0.40 1
-1 -2 0 59.40 1.30 1
1 2 0 57.30 1.30 1
-2 -2 0 6.40 0.40 1
2 2 0 6.50 0.30 1
-3 -2 0 51.70 0.90 1
3 2 0 51.90 1.30 1
-4 -2 0 110.90 1.90 1
4 2 0 109.10 2.50 1
-5 -2 0 48.90 1.10 1
5 2 0 47.10 1.50 1
-6 -2 0 160.10 3.20 1
6 2 0 160.00 3.60 1
-7 -2 0 1.40 0.50 1
7 2 0 1.20 0.40 1
-8 -2 0 0.00 0.50 1
8 2 0 0.40 0.50 1
-9 -2 0 120.70 3.10 1
9 2 0 121.60 3.50 1
-10 -2 0 5.20 0.70 1
10 2 0 5.50 1.00 1
-11 -2 0 2.60 0.70 1
11 2 0 3.60 1.10 1
-12 -2 0 2.00 0.70 1
12 2 0 2.40 1.20 1
-13 -2 0 9.20 1.10 1
13 2 0 6.60 1.60 1
-14 -2 0 2.70 1.00 1
14 2 0 3.10 2.40 1
-15 -2 0 1.40 1.90 1
15 2 0 -0.80 2.30 1
0 -3 0 -0.50 0.30 1
0 3 0 -0.50 0.30 1
-1 -3 0 55.30 1.30 1
1 3 0 52.80 1.60 1
-2 -3 0 239.40 4.80 1
2 3 0 241.20 4.80 1
-3 -3 0 163.40 3.50 1
3 3 0 163.60 2.90 1
-4 -3 0 296.60 5.20 1
4 3 0 301.60 5.90 1
-5 -3 0 14.20 0.40 1
5 3 0 11.90 0.70 1
-6 -3 0 532.90 7.30 1
6 3 0 534.20 10.40 1
-7 -3 0 14.70 0.60 1
7 3 0 15.30 1.00 1
-8 -3 0 0.20 0.40 1
8 3 0 0.00 0.60 1
-9 -3 0 9.90 0.70 1
9 3 0 8.60 1.00 1
-10 -3 0 22.00 1.00 1
10 3 0 19.70 1.50 1
-11 -3 0 55.10 1.80 1
11 3 0 48.90 2.50 1
-12 -3 0 21.30 1.30 1
12 3 0 22.50 1.90 1
-13 -3 0 19.20 1.40 1
13 3 0 18.20 2.00 1
-14 -3 0 2.40 1.30 1
14 3 0 2.10 2.60 1
-15 -3 0 1.60 2.80 1
15 3 0 -4.40 3.50 1
-1 -4 0 39.20 1.10 1
1 4 0 39.70 1.50 1
-2 -4 0 271.10 5.30 1
2 4 0 270.20 5.30 1
-3 -4 0 38.50 1.20 1
3 4 0 36.60 1.20 1
-4 -4 0 140.20 3.10 1
4 4 0 140.70 3.20 1
-5 -4 0 183.10 3.50 1
5 4 0 182.70 4.00 1
-6 -4 0 91.10 2.10 1
6 4 0 90.40 2.60 1
-7 -4 0 9.70 0.50 1
7 4 0 7.80 0.90 1
-8 -4 0 100.60 2.20 1
8 4 0 95.90 2.90 1
-9 -4 0 97.00 2.30 1
9 4 0 97.50 3.10 1
-10 -4 0 429.40 7.70 1
10 4 0 424.60 10.00 1
-11 -4 0 32.10 0.70 1
11 4 0 28.10 2.00 1
-12 -4 0 1.70 0.70 1
12 4 0 2.90 1.20 1
-13 -4 0 6.10 0.90 1
13 4 0 6.70 1.80 1
-14 -4 0 37.80 2.60 1
14 4 0 33.40 5.10 1
0 5 0 -0.30 0.40 1
-1 -5 0 2.00 0.40 1
1 5 0 2.00 0.40 1
-2 -5 0 74.10 1.90 1
2 5 0 69.60 2.30 1
-3 -5 0 46.90 1.50 1
3 5 0 48.60 1.50 1
-4 -5 0 344.90 6.90 1
4 5 0 353.10 5.30 1
-5 -5 0 779.60 14.90 1
5 5 0 811.50 15.40 1
-6 -5 0 30.00 1.20 1
6 5 0 32.40 1.50 1
-7 -5 0 36.40 1.50 1
7 5 0 34.60 1.60 1
-8 -5 0 199.30 4.40 1
8 5 0 202.90 5.00 1
-9 -5 0 156.60 3.90 1
9 5 0 157.40 4.40 1
-10 -5 0 11.20 1.20 1
10 5 0 14.30 1.30 1
-11 -5 0 190.20 4.10 1
11 5 0 202.60 6.20 1
-12 -5 0 45.30 1.80 1
12 5 0 44.00 2.70 1
-13 -5 0 -0.10 0.70 1
13 5 0 -3.40 2.80 1
-14 -5 0 28.30 3.00 1
14 5 0 38.00 5.10 1
0 6 0 49.80 1.90 1
-1 -6 0 0.70 0.50 1
1 6 0 0.40 0.40 1
-2 -6 0 1.80 0.50 1
2 6 0 1.90 0.60 1
-3 -6 0 3.40 0.60 1
3 6 0 3.00 0.60 1
-4 -6 0 477.80 9.50 1
4 6 0 478.40 9.60 1
-5 -6 0 10.90 0.90 1
5 6 0 13.00 0.40 1
-6 -6 0 395.60 7.20 1
6 6 0 393.70 8.40 1
-7 -6 0 61.10 1.90 1
7 6 0 62.30 2.30 1
-8 -6 0 7.60 0.90 1
8 6 0 7.80 1.00 1
-9 -6 0 256.50 5.70 1
9 6 0 251.60 6.70 1
-10 -6 0 13.40 1.30 1
10 6 0 9.90 1.40 1
-11 -6 0 2.80 1.00 1
11 6 0 -0.90 1.20 1
-12 -6 0 6.70 1.40 1
12 6 0 4.80 1.50 1
-13 -6 0 21.20 2.50 1
13 6 0 30.10 4.60 1
-14 -6 0 12.70 2.40 1
14 6 0 8.20 3.80 1
0 7 0 0.50 0.60 1
-1 -7 0 143.50 3.90 1
1 7 0 148.90 3.10 1
-2 -7 0 5.90 0.70 1
2 7 0 4.80 0.70 1
-3 -7 0 4.40 0.60 1
3 7 0 6.20 1.10 1
-4 -7 0 12.90 0.90 1
4 7 0 13.60 1.00 1
-5 -7 0 393.10 8.40 1
5 7 0 406.30 6.30 1
-6 -7 0 16.80 1.10 1
6 7 0 15.00 1.20 1
-7 -7 0 18.30 1.20 1
7 7 0 17.90 1.30 1
-8 -7 0 0.40 0.70 1
8 7 0 1.50 0.80 1
-9 -7 0 80.70 2.70 1
9 7 0 73.90 3.00 1
-10 -7 0 0.10 0.80 1
10 7 0 0.10 1.00 1
-11 -7 0 10.30 1.60 1
11 7 0 9.90 1.70 1
-12 -7 0 4.00 1.50 1
12 7 0 0.00 1.80 1
-13 -7 0 0.80 1.60 1
13 7 0 -5.80 2.30 1
0 8 0 307.30 8.00 1
-1 -8 0 65.30 2.50 1
1 8 0 67.80 1.90 1
-2 -8 0 60.50 2.50 1
2 8 0 62.10 2.20 1
-3 -8 0 0.60 0.60 1
3 8 0 0.50 0.70 1
-4 -8 0 11.10 0.90 1
4 8 0 9.70 1.30 1
-5 -8 0 6.70 0.90 1
5 8 0 7.00 0.40 1
-6 -8 0 2.40 0.80 1
6 8 0 0.90 0.70 1
-7 -8 0 7.20 0.90 1
7 8 0 8.70 1.30 1
-8 -8 0 -0.20 0.70 1
8 8 0 1.40 0.90 1
-9 -8 0 6.00 1.00 1
9 8 0 5.40 1.20 1
-10 -8 0 8.80 1.30 1
10 8 0 10.50 1.50 1
-11 -8 0 61.80 3.20 1
11 8 0 66.60 3.40 1
-12 -8 0 16.40 2.40 1
12 8 0 20.40 3.80 1
-13 -8 0 3.30 2.20 1
13 8 0 -1.90 2.50 1
0 9 0 -0.30 0.70 1
-1 -9 0 7.00 1.30 1
1 9 0 6.20 0.80 1
-2 -9 0 6.90 1.10 1
2 9 0 6.30 0.80 1
-3 -9 0 0.20 0.70 1
3 9 0 0.60 0.60 1
-4 -9 0 6.20 0.90 1
4 9 0 7.60 1.30 1
-5 -9 0 67.60 2.50 1
5 9 0 79.00 2.50 1
-6 -9 0 11.50 1.20 1
6 9 0 10.00 0.40 1
-7 -9 0 43.10 1.80 1
7 9 0 43.50 2.20 1
-8 -9 0 178.70 4.60 1
8 9 0 183.20 5.50 1
-9 -9 0 211.90 5.80 1
9 9 0 207.10 5.90 1
-10 -9 0 4.00 1.60 1
10 9 0 3.60 1.50 1
-11 -9 0 36.10 2.60 1
11 9 0 39.70 3.50 1
-12 -9 0 -0.80 1.80 1
12 9 0 5.30 3.80 1
0 -10 0 102.60 5.10 1
0 10 0 101.30 4.00 1
-1 -10 0 25.70 2.30 1
1 10 0 23.80 1.30 1
-2 -10 0 42.60 2.30 1
2 10 0 36.70 1.70 1
-3 -10 0 136.30 4.70 1
3 10 0 145.70 4.50 1
-4 -10 0 261.10 6.60 1
4 10 0 265.90 7.10 1
-5 -10 0 4.20 1.00 1
5 10 0 1.00 0.60 1
-6 -10 0 134.40 4.10 1
6 10 0 135.10 2.90 1
-7 -10 0 71.50 3.00 1
7 10 0 71.70 3.10 1
-8 -10 0 24.80 1.70 1
8 10 0 24.30 2.00 1
-9 -10 0 24.90 2.00 1
9 10 0 25.30 2.20 1
-10 -10 0 1.40 1.20 1
10 10 0 3.20 1.60 1
-11 -10 0 1.30 1.90 1
11 10 0 2.90 2.80 1
-12 -10 0 5.80 2.70 1
0 -11 0 -0.10 1.50 1
0 11 0 0.70 1.10 1
-1 -11 0 93.20 5.00 1
1 11 0 87.70 2.80 1
-2 -11 0 90.40 5.00 1
2 11 0 91.00 2.90 1
-3 -11 0 2.10 1.10 1
3 11 0 0.00 0.80 1
-4 -11 0 47.00 2.40 1
4 11 0 45.20 2.30 1
-5 -11 0 206.10 5.80 1
5 11 0 222.20 5.30 1
-6 -11 0 1.20 1.10 1
6 11 0 0.80 0.30 1
-7 -11 0 0.60 1.40 1
7 11 0 -0.40 1.60 1
-8 -11 0 0.10 1.30 1
8 11 0 -0.90 1.60 1
-9 -11 0 30.00 2.30 1
9 11 0 25.10 3.10 1
-10 -11 0 5.20 1.80 1
10 11 0 5.20 2.00 1
-11 -11 0 -0.80 2.00 1
0 -12 0 9.00 1.70 1
0 12 0 7.30 1.60 1
-1 -12 0 24.40 2.70 1
1 12 0 30.30 1.80 1
-2 -12 0 9.50 1.90 1
2 12 0 9.50 1.20 1
-3 -12 0 -0.50 1.10 1
3 12 0 1.10 1.00 1
-4 -12 0 2.10 1.10 1
4 12 0 2.10 1.00 1
-5 -12 0 0.30 1.00 1
5 12 0 -0.10 0.50 1
-6 -12 0 2.30 1.10 1
6 12 0 3.40 0.80 1
-7 -12 0 7.70 1.70 1
7 12 0 10.00 2.80 1
-8 -12 0 1.30 1.20 1
8 12 0 1.30 2.30 1
-9 -12 0 8.70 1.90 1
9 12 0 7.90 3.20 1
-10 -12 0 15.60 3.10 1
0 -13 0 -0.60 1.80 1
0 13 0 -2.00 1.50 1
-1 -13 0 6.60 1.40 1
1 13 0 7.30 1.30 1
-2 -13 0 -2.00 1.30 1
2 13 0 -0.10 1.10 1
-3 -13 0 3.30 2.10 1
3 13 0 4.20 1.20 1
-4 -13 0 0.90 1.10 1
4 13 0 1.40 1.20 1
-5 -13 0 -0.50 1.80 1
5 13 0 0.60 1.00 1
-6 -13 0 -0.70 1.20 1
6 13 0 0.60 0.80 1
-7 -13 0 1.60 1.50 1
7 13 0 0.50 2.20 1
-8 -13 0 22.00 2.60 1
8 13 0 18.70 4.90 1
-9 -13 0 75.00 5.40 1
0 -14 0 18.90 2.80 1
0 14 0 20.40 3.50 1
-1 -14 0 5.10 1.70 1
1 14 0 5.00 1.90 1
-2 -14 0 18.50 2.90 1
2 14 0 15.60 2.60 1
-3 -14 0 41.70 4.30 1
3 14 0 37.30 3.30 1
-4 -14 0 26.90 3.60 1
4 14 0 23.00 2.80 1
-5 -14 0 -3.20 1.60 1
5 14 0 -0.20 0.80 1
-6 -14 0 9.40 2.20 1
6 14 0 15.00 3.80 1
-7 -14 0 5.80 1.90 1
7 14 0 -1.70 3.90 1
-8 -14 0 2.30 2.70 1
0 -15 0 1.60 2.50 1
0 15 0 -4.60 2.40 1
-1 -15 0 9.80 1.90 1
1 15 0 2.60 2.70 1
-2 -15 0 25.30 2.50 1
2 15 0 21.00 2.80 1
-3 -15 0 -1.20 2.00 1
3 15 0 0.40 2.10 1
-4 -15 0 17.10 3.50 1
4 15 0 12.20 2.60 1
-5 -15 0 37.20 4.90 1
5 15 0 31.70 5.70 1
-6 -15 0 -1.50 3.20 1
0 -16 0 8.70 2.80 1
-1 -16 0 6.30 1.90 1
-2 -16 0 2.30 1.60 1
-3 -16 0 2.40 1.80 1
15 0 -1 1.60 1.70 1
14 0 -1 -0.20 1.00 1
13 0 -1 -0.30 0.80 1
12 0 -1 0.80 0.70 1
11 0 -1 -0.70 0.50 1
10 0 -1 0.20 0.50 1
9 0 -1 0.40 0.40 1
8 0 -1 0.10 0.40 1
7 0 -1 0.20 0.30 1
6 0 -1 0.20 0.30 1
5 0 -1 0.10 0.30 1
4 0 -1 0.10 0.20 1
3 0 -1 0.10 0.10 1
2 0 -1 0.30 0.10 1
1 0 -1 0.10 0.10 1
0 0 -1 0.20 0.10 1
-1 0 -1 0.00 0.10 1
-2 0 -1 0.20 0.10 1
-3 0 -1 0.10 0.20 1
-4 0 -1 0.50 0.30 1
-5 0 -1 0.30 0.30 1
-6 0 -1 -0.50 0.50 1
-7 0 -1 -0.70 0.50 1
-8 0 -1 0.50 0.50 1
-9 0 -1 0.40 0.60 1
-10 0 -1 -0.80 0.90 1
-11 0 -1 0.20 1.00 1
-12 0 -1 -0.30 1.10 1
-13 0 -1 1.00 1.60 1
-14 0 -1 0.40 3.10 1
15 -1 -1 2.00 1.30 1
-15 1 1 1.10 1.50 1
14 -1 -1 11.00 1.70 1
-14 1 1 12.80 1.70 1
13 -1 -1 0.60 0.80 1
-13 1 1 1.10 0.90 1
12 -1 -1 2.70 0.80 1
-12 1 1 1.50 0.70 1
11 -1 -1 0.70 0.70 1
-11 1 1 1.10 0.80 1
10 -1 -1 194.60 3.90 1
-10 1 1 189.10 4.30 1
9 -1 -1 299.10 5.20 1
-9 1 1 295.30 5.70 1
8 -1 -1 19.10 0.80 1
-8 1 1 17.80 0.90 1
7 -1 -1 167.20 3.00 1
-7 1 1 163.50 3.30 1
6 -1 -1 113.50 2.10 1
-6 1 1 118.40 2.50 1
5 -1 -1 48.40 1.10 1
-5 1 1 47.80 1.20 1
4 -1 -1 396.70 6.00 1
-4 1 1 391.30 5.90 1
3 -1 -1 868.70 12.40 1
-3 1 1 868.50 11.50 1
2 -1 -1 78.60 1.20 1
-2 1 1 79.70 1.20 1
1 -1 -1 1397.80 17.80 1
-1 1 1 1400.20 17.80 1
0 -1 -1 1176.10 18.50 1
0 1 1 1175.90 18.40 1
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-8 1 6 15.00 2.40 1
7 -1 -6 18.50 2.10 1
-7 1 6 12.80 2.30 1
6 -1 -6 39.20 2.60 1
-6 1 6 37.30 3.30 1
5 -1 -6 9.40 1.40 1
-5 1 6 10.10 1.30 1
4 -1 -6 35.80 2.20 1
-4 1 6 35.90 2.20 1
3 -1 -6 8.50 1.40 1
-3 1 6 5.90 1.20 1
2 -1 -6 112.40 4.30 1
-2 1 6 114.40 4.10 1
1 -1 -6 53.00 2.70 1
-1 1 6 52.40 2.50 1
0 -1 -6 13.20 1.50 1
0 1 6 11.70 1.40 1
-1 -1 -6 24.40 3.30 1
1 1 6 25.80 1.00 1
-2 -1 -6 3.40 0.70 1
2 1 6 1.40 0.80 1
-3 -1 -6 18.60 3.40 1
3 1 6 15.00 1.80 1
-4 -1 -6 28.80 4.10 1
4 1 6 31.70 3.00 1
-5 -1 -6 1.30 2.10 1
5 1 6 7.00 3.30 1
-6 -1 -6 12.10 3.70 1
6 1 6 18.10 4.10 1
9 -2 -6 2.40 2.10 1
8 -2 -6 -2.50 1.30 1
-8 2 6 -2.80 1.80 1
7 -2 -6 12.90 2.10 1
-7 2 6 7.30 2.00 1
6 -2 -6 2.70 1.30 1
-6 2 6 4.90 1.80 1
5 -2 -6 5.40 1.20 1
-5 2 6 6.80 1.80 1
4 -2 -6 0.30 1.00 1
-4 2 6 0.00 1.40 1
3 -2 -6 12.30 1.60 1
-3 2 6 12.40 2.00 1
2 -2 -6 28.20 2.20 1
-2 2 6 24.50 2.50 1
1 -2 -6 14.90 1.60 1
-1 2 6 17.70 2.20 1
0 -2 -6 -0.90 1.20 1
0 2 6 0.10 0.40 1
-1 -2 -6 10.80 2.60 1
1 2 6 12.90 0.90 1
-2 -2 -6 1.20 2.50 1
2 2 6 -1.00 0.90 1
-3 -2 -6 1.80 1.90 1
3 2 6 -0.50 1.30 1
-4 -2 -6 0.80 1.90 1
4 2 6 0.90 1.60 1
-5 -2 -6 0.60 1.90 1
-6 -2 -6 1.90 2.90 1
9 -3 -6 3.10 2.50 1
8 -3 -6 -0.80 1.80 1
-8 3 6 0.00 2.30 1
7 -3 -6 -0.10 1.60 1
-7 3 6 1.00 1.70 1
6 -3 -6 13.30 2.10 1
-6 3 6 14.70 2.60 1
5 -3 -6 24.40 2.20 1
-5 3 6 28.10 3.10 1
4 -3 -6 2.70 1.30 1
-4 3 6 1.30 1.50 1
3 -3 -6 8.00 1.40 1
-3 3 6 5.80 1.90 1
2 -3 -6 69.00 3.10 1
-2 3 6 76.20 4.10 1
1 -3 -6 11.30 2.00 1
-1 3 6 9.40 0.70 1
0 -3 -6 2.30 1.20 1
0 3 6 1.20 0.60 1
-1 -3 -6 25.50 3.40 1
1 3 6 20.20 1.30 1
-2 -3 -6 2.40 2.70 1
2 3 6 1.40 1.00 1
-3 -3 -6 -1.30 1.70 1
3 3 6 0.20 0.90 1
-4 -3 -6 12.90 2.70 1
4 3 6 6.70 2.00 1
-5 -3 -6 -3.80 2.70 1
9 -4 -6 6.70 2.50 1
8 -4 -6 0.60 1.60 1
-8 4 6 -2.90 3.70 1
7 -4 -6 2.20 1.60 1
-7 4 6 0.50 1.90 1
6 -4 -6 34.10 3.40 1
-6 4 6 39.90 3.60 1
5 -4 -6 24.40 2.80 1
-5 4 6 29.10 3.10 1
4 -4 -6 4.60 1.50 1
-4 4 6 6.00 0.70 1
3 -4 -6 4.20 1.90 1
-3 4 6 8.20 0.70 1
2 -4 -6 14.30 1.90 1
-2 4 6 18.50 1.00 1
1 -4 -6 36.10 3.00 1
-1 4 6 31.00 1.50 1
0 -4 -6 2.70 1.50 1
0 4 6 3.10 0.80 1
-1 -4 -6 29.50 3.60 1
1 4 6 24.10 1.50 1
-2 -4 -6 -0.90 2.30 1
2 4 6 1.80 1.00 1
-3 -4 -6 -4.00 2.40 1
3 4 6 0.40 1.30 1
-4 -4 -6 35.60 4.10 1
-5 -4 -6 24.20 3.60 1
8 -5 -6 40.60 4.00 1
7 -5 -6 13.60 2.90 1
-7 5 6 16.60 3.90 1
6 -5 -6 17.30 2.90 1
-6 5 6 11.60 2.40 1
5 -5 -6 1.90 2.30 1
-5 5 6 2.10 1.70 1
4 -5 -6 82.10 8.20 1
-4 5 6 102.50 4.30 1
3 -5 -6 3.00 2.20 1
-3 5 6 3.90 0.80 1
2 -5 -6 21.50 4.10 1
-2 5 6 24.70 1.40 1
1 -5 -6 55.80 3.90 1
-1 5 6 59.50 2.50 1
0 -5 -6 34.30 3.00 1
0 5 6 39.60 1.90 1
-1 -5 -6 8.90 2.50 1
1 5 6 9.30 1.10 1
-2 -5 -6 23.80 3.30 1
2 5 6 22.20 1.80 1
-3 -5 -6 47.50 4.50 1
3 5 6 47.30 5.30 1
-4 -5 -6 26.30 3.80 1
4 5 6 24.30 4.30 1
7 -6 -6 12.30 4.90 1
6 -6 -6 4.10 3.70 1
-6 6 6 3.20 4.30 1
5 -6 -6 4.40 3.50 1
-5 6 6 5.00 1.90 1
4 -6 -6 2.00 3.10 1
-4 6 6 -2.20 1.00 1
3 -6 -6 28.20 4.50 1
-3 6 6 41.40 2.50 1
2 -6 -6 91.00 8.30 1
-2 6 6 109.40 4.40 1
1 -6 -6 37.90 5.50 1
-1 6 6 36.90 2.00 1
0 -6 -6 3.30 3.40 1
0 6 6 1.70 0.90 1
1 6 6 36.60 2.20 1
-2 -6 -6 0.10 1.70 1
2 6 6 -0.30 1.10 1
-3 -6 -6 10.30 2.50 1
3 6 6 5.60 2.50 1
6 -7 -6 2.50 3.00 1
5 -7 -6 13.30 3.60 1
4 -7 -6 4.10 2.70 1
-4 7 6 3.20 1.10 1
3 -7 -6 0.30 2.40 1
-3 7 6 -0.20 1.20 1
2 -7 -6 1.60 2.40 1
-2 7 6 0.60 1.20 1
1 -7 -6 3.80 3.50 1
-1 7 6 -1.60 1.40 1
0 -7 -6 -0.30 2.40 1
0 7 6 -0.70 1.20 1
1 7 6 1.90 1.60 1
2 7 6 6.80 1.60 1
4 -8 -6 6.20 3.10 1
-4 8 6 10.40 2.80 1
3 -8 -6 0.30 2.40 1
-3 8 6 1.20 1.30 1
2 -8 -6 9.90 3.40 1
-2 8 6 17.00 2.20 1
1 -8 -6 9.50 4.10 1
-1 8 6 15.60 2.20 1
0 -8 -6 -0.10 2.60 1
0 8 6 -1.00 1.80 1
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 6560
_shelx_res_file
;
TITL import in P 21/a
brisa_4.res
created by SHELXL-2016/6 at 07:40:46 on 17-Jul-2024
REM transformed to space group : P21/c:b1
CELL 0.71073 12.8126 13.0399 5.6276 90 98.022 90
ZERR 4 0.0004 0.0005 0.0001 0 0.002 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O S
UNIT 32 20 12 16 4
L.S. 10
PLAN 3
SIZE 0.12 0.16 0.2
TEMP 20
CONF
BOND $H
MORE -1
LIST 4
fmap 2
acta
MERG 2
REM
REM
REM
WGHT 0.076400 0.294700
FVAR 0.59295
S1 5 -0.151298 0.849392 0.940863 11.00000 0.03580 0.04664 =
0.03633 0.00596 0.00816 -0.00199
O1 4 -0.434743 0.890351 0.618291 11.00000 0.03431 0.08651 =
0.06442 0.00637 0.00141 0.00031
O2 4 -0.375756 0.829649 0.969875 11.00000 0.04915 0.09167 =
0.06831 0.02445 0.02239 -0.00185
O3 4 0.040669 0.830495 1.159615 11.00000 0.04339 0.05974 =
0.04226 0.01146 0.00970 -0.00001
O4 4 0.250598 0.899231 0.841280 11.00000 0.03522 0.06184 =
0.04545 0.01218 0.00939 0.00248
N1 3 -0.362686 0.864016 0.773855 11.00000 0.03447 0.05255 =
0.05333 0.00299 0.01015 -0.00327
N2 3 -0.122549 0.939568 0.541517 11.00000 0.03479 0.04888 =
0.03713 0.00464 0.00665 -0.00055
N3 3 0.034216 0.907632 0.797008 11.00000 0.03293 0.04567 =
0.03420 0.00753 0.00683 -0.00116
AFIX 43
H3 2 0.069569 0.937276 0.697411 11.00000 -1.20000
AFIX 0
C1 1 -0.257065 0.879732 0.728215 11.00000 0.03101 0.04352 =
0.04172 0.00029 0.00731 -0.00207
C2 1 -0.228024 0.924206 0.533047 11.00000 0.03523 0.04906 =
0.04054 0.00311 0.00373 -0.00007
AFIX 43
H2 2 -0.276387 0.943169 0.401531 11.00000 -1.20000
AFIX 0
C3 1 -0.073187 0.902610 0.743576 11.00000 0.03551 0.03579 =
0.03310 0.00108 0.00768 -0.00093
C4 1 0.087720 0.866704 1.005448 11.00000 0.03885 0.03720 =
0.03705 0.00132 0.00730 0.00220
C5 1 0.201890 0.870233 1.033687 11.00000 0.03980 0.04025 =
0.03665 0.00099 0.00908 0.00237
C6 1 0.356098 0.892698 0.918337 11.00000 0.03271 0.06318 =
0.06445 0.00927 0.00887 0.00127
AFIX 43
H6 2 0.408318 0.907834 0.824385 11.00000 -1.20000
AFIX 0
C7 1 0.374627 0.861591 1.147308 11.00000 0.03396 0.06322 =
0.05837 -0.00272 -0.00465 0.00197
AFIX 43
H7 2 0.440072 0.851329 1.238637 11.00000 -1.20000
AFIX 0
C8 1 0.275023 0.847529 1.222076 11.00000 0.04956 0.04841 =
0.03761 0.00073 0.00193 0.00293
AFIX 43
H8 2 0.262251 0.826499 1.373280 11.00000 -1.20000
AFIX 0
HKLF 4
REM import in P 21/a
REM R1 = 0.0470 for 1479 Fo > 4sig(Fo) and 0.0629 for all 1885 data
REM 145 parameters refined using 0 restraints
END
WGHT 0.0764 0.2947
REM Highest difference peak 0.511, deepest hole -0.307, 1-sigma level 0.066
Q1 1 0.4199 0.8474 0.7211 11.00000 0.05 0.24
Q2 1 0.1511 0.9432 0.5331 11.00000 0.05 0.23
Q3 1 0.4037 0.9390 0.7402 11.00000 0.05 0.22
;
_shelx_res_checksum 68466
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S S1 -0.15130(5) 0.84939(5) 0.94086(10) 0.0393(2) Uani d 1 . .
O O1 -0.43474(14) 0.89035(17) 0.6183(3) 0.0623(6) Uani d 1 . .
O O2 -0.37576(16) 0.82965(18) 0.9699(4) 0.0684(6) Uani d 1 . .
O O3 0.04067(14) 0.83049(14) 1.1596(3) 0.0481(5) Uani d 1 . .
O O4 0.25060(13) 0.89923(14) 0.8413(3) 0.0471(5) Uani d 1 . .
N N1 -0.36269(16) 0.86402(16) 0.7739(4) 0.0464(5) Uani d 1 . .
N N2 -0.12255(15) 0.93957(15) 0.5415(3) 0.0401(5) Uani d 1 . .
N N3 0.03422(15) 0.90763(15) 0.7970(3) 0.0374(5) Uani d 1 . .
H H3 0.069569 0.937276 0.697411 0.045 Uiso calc 1 . .
C C1 -0.25706(18) 0.87973(18) 0.7282(4) 0.0385(5) Uani d 1 . .
C C2 -0.22802(18) 0.92421(19) 0.5330(4) 0.0418(6) Uani d 1 . .
H H2 -0.276387 0.943169 0.401531 0.050 Uiso calc 1 . .
C C3 -0.07319(17) 0.90261(17) 0.7436(4) 0.0345(5) Uani d 1 . .
C C4 0.08772(19) 0.86670(17) 1.0054(4) 0.0375(5) Uani d 1 . .
C C5 0.20189(19) 0.87023(17) 1.0337(4) 0.0385(5) Uani d 1 . .
C C6 0.3561(2) 0.8927(2) 0.9183(5) 0.0532(7) Uani d 1 . .
H H6 0.408318 0.907834 0.824385 0.064 Uiso calc 1 . .
C C7 0.3746(2) 0.8616(2) 1.1473(5) 0.0529(7) Uani d 1 . .
H H7 0.440072 0.851329 1.238637 0.063 Uiso calc 1 . .
C C8 0.2750(2) 0.84753(19) 1.2221(4) 0.0456(6) Uani d 1 . .
H H8 0.262251 0.826499 1.373280 0.055 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
S1 0.0358(4) 0.0466(4) 0.0363(4) -0.0020(2) 0.0082(2) 0.0060(2)
O1 0.0343(10) 0.0865(15) 0.0644(12) 0.0003(10) 0.0014(9) 0.0064(11)
O2 0.0492(11) 0.0917(16) 0.0683(13) -0.0019(11) 0.0224(10) 0.0245(11)
O3 0.0434(10) 0.0597(11) 0.0423(9) 0.0000(8) 0.0097(8) 0.0115(8)
O4 0.0352(9) 0.0618(12) 0.0454(10) 0.0025(8) 0.0094(7) 0.0122(8)
N1 0.0345(11) 0.0525(13) 0.0533(13) -0.0033(9) 0.0102(10) 0.0030(10)
N2 0.0348(11) 0.0489(12) 0.0371(10) -0.0005(9) 0.0067(8) 0.0046(9)
N3 0.0329(10) 0.0457(11) 0.0342(10) -0.0012(8) 0.0068(7) 0.0075(8)
C1 0.0310(12) 0.0435(13) 0.0417(12) -0.0021(10) 0.0073(9) 0.0003(10)
C2 0.0352(13) 0.0491(14) 0.0405(13) -0.0001(10) 0.0037(10) 0.0031(10)
C3 0.0355(12) 0.0358(12) 0.0331(11) -0.0009(9) 0.0077(9) 0.0011(9)
C4 0.0389(13) 0.0372(12) 0.0371(12) 0.0022(10) 0.0073(10) 0.0013(9)
C5 0.0398(13) 0.0403(12) 0.0367(12) 0.0024(10) 0.0091(10) 0.0010(10)
C6 0.0327(13) 0.0632(17) 0.0644(17) 0.0013(11) 0.0089(12) 0.0093(13)
C7 0.0340(14) 0.0632(17) 0.0584(16) 0.0020(12) -0.0046(12) -0.0027(13)
C8 0.0496(15) 0.0484(15) 0.0376(13) 0.0029(11) 0.0019(11) 0.0007(10)
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'
S S 0.1246 0.1234 '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 S1 C3 . . 86.10(10) ?
C6 O4 C5 . . 105.72(19) ?
O1 N1 C1 . . 117.9(2) ?
O2 N1 O1 . . 124.1(2) ?
O2 N1 C1 . . 117.9(2) ?
C3 N2 C2 . . 109.41(19) ?
C3 N3 H3 . . 118.9 ?
C3 N3 C4 . . 122.21(19) ?
C4 N3 H3 . . 118.9 ?
N1 C1 S1 . . 121.02(18) ?
C2 C1 S1 . . 112.77(18) ?
C2 C1 N1 . . 126.1(2) ?
N2 C2 H2 . . 122.5 ?
C1 C2 N2 . . 115.0(2) ?
C1 C2 H2 . . 122.5 ?
N2 C3 S1 . . 116.65(17) ?
N2 C3 N3 . . 121.38(19) ?
N3 C3 S1 . . 121.96(17) ?
O3 C4 N3 . . 121.2(2) ?
O3 C4 C5 . . 121.7(2) ?
N3 C4 C5 . . 117.0(2) ?
O4 C5 C4 . . 118.9(2) ?
C8 C5 O4 . . 109.7(2) ?
C8 C5 C4 . . 131.3(2) ?
O4 C6 H6 . . 124.5 ?
C7 C6 O4 . . 111.1(2) ?
C7 C6 H6 . . 124.5 ?
C6 C7 H7 . . 126.9 ?
C6 C7 C8 . . 106.3(2) ?
C8 C7 H7 . . 126.9 ?
C5 C8 C7 . . 107.2(2) ?
C5 C8 H8 . . 126.4 ?
C7 C8 H8 . . 126.4 ?
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
S1 C1 . 1.724(2) ?
S1 C3 . 1.740(2) ?
O1 N1 . 1.229(3) ?
O2 N1 . 1.224(3) ?
O3 C4 . 1.219(3) ?
O4 C5 . 1.376(3) ?
O4 C6 . 1.363(3) ?
N1 C1 . 1.427(3) ?
N2 C2 . 1.360(3) ?
N2 C3 . 1.313(3) ?
N3 H3 . 0.8600 ?
N3 C3 . 1.369(3) ?
N3 C4 . 1.381(3) ?
C1 C2 . 1.340(3) ?
C2 H2 . 0.9300 ?
C4 C5 . 1.450(3) ?
C5 C8 . 1.346(3) ?
C6 H6 . 0.9300 ?
C6 C7 . 1.340(4) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.410(4) ?
C8 H8 . 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
S1 C1 C2 N2 . . . . -1.8(3) ?
O1 N1 C1 S1 . . . . 177.61(19) ?
O1 N1 C1 C2 . . . . 2.4(4) ?
O2 N1 C1 S1 . . . . 1.0(3) ?
O2 N1 C1 C2 . . . . -174.2(3) ?
O3 C4 C5 O4 . . . . 171.4(2) ?
O3 C4 C5 C8 . . . . -7.1(4) ?
O4 C5 C8 C7 . . . . -0.5(3) ?
O4 C6 C7 C8 . . . . -0.1(3) ?
N1 C1 C2 N2 . . . . 173.7(2) ?
N3 C4 C5 O4 . . . . -9.5(3) ?
N3 C4 C5 C8 . . . . 171.9(2) ?
C1 S1 C3 N2 . . . . 0.49(19) ?
C1 S1 C3 N3 . . . . 179.3(2) ?
C2 N2 C3 S1 . . . . -1.5(3) ?
C2 N2 C3 N3 . . . . 179.6(2) ?
C3 S1 C1 N1 . . . . -175.0(2) ?
C3 S1 C1 C2 . . . . 0.71(19) ?
C3 N2 C2 C1 . . . . 2.1(3) ?
C3 N3 C4 O3 . . . . -5.3(4) ?
C3 N3 C4 C5 . . . . 175.6(2) ?
C4 N3 C3 S1 . . . . 3.0(3) ?
C4 N3 C3 N2 . . . . -178.2(2) ?
C4 C5 C8 C7 . . . . 178.1(2) ?
C5 O4 C6 C7 . . . . -0.2(3) ?
C6 O4 C5 C4 . . . . -178.4(2) ?
C6 O4 C5 C8 . . . . 0.4(3) ?
C6 C7 C8 C5 . . . . 0.4(3) ?
_cod_database_fobs_code 2312729