#------------------------------------------------------------------------------
#$Date: 2019-05-15 08:11:08 +0300 (Wed, 15 May 2019) $
#$Revision: 215179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/10/1551062.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_1551062
loop_
_publ_author_name
'Josey, Daniel'
'Shank, Nathaniel'
'Padgett, Clifford W.'
_publ_section_title
;
2-Amino-5,5-dimethylthiazol-4(5H)-one
;
_journal_coeditor_code SJ4204
_journal_issue 5
_journal_name_full IUCrData
_journal_page_first x190613
_journal_paper_doi 10.1107/S2414314619006138
_journal_volume 4
_journal_year 2019
_chemical_formula_iupac 'C5 H8 N2 O S'
_chemical_formula_moiety 'C5 H8 N2 O S'
_chemical_formula_sum 'C5 H8 N2 O S'
_chemical_formula_weight 144.19
_chemical_name_systematic
;
2-Amino-5,5-dimethylthiazol-4(5H)-one
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 90.0
_cell_angle_beta 98.888(11)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.9440(8)
_cell_length_b 12.1354(16)
_cell_length_c 8.8283(11)
_cell_measurement_reflns_used 1205
_cell_measurement_temperature 173
_cell_measurement_theta_max 26.0030
_cell_measurement_theta_min 2.8550
_cell_volume 735.01(16)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 173
_diffrn_detector 'Rigaku XtaLAB area detector'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device 'two-circle diffractometer'
_diffrn_measurement_device_type 'Rigaku XtaLAB mini CCD'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator 'Graphite Monochromator'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0553
_diffrn_reflns_av_unetI/netI 0.0638
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 5107
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.480
_diffrn_reflns_theta_min 2.876
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.363
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.49661
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour 'clear bluish violet'
_exptl_crystal_density_diffrn 1.303
_exptl_crystal_description prism
_exptl_crystal_F_000 304
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.05
_refine_diff_density_max 0.261
_refine_diff_density_min -0.353
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.082
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 92
_refine_ls_number_reflns 1681
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.082
_refine_ls_R_factor_all 0.0857
_refine_ls_R_factor_gt 0.0509
_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^)+(0.0472P)^2^+0.1833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1106
_refine_ls_wR_factor_ref 0.1417
_reflns_number_gt 1126
_reflns_number_total 1681
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file sj4204sup1.cif
_cod_data_source_block I
_cod_database_code 1551062
_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_estimated_absorpt_t_min 0.931
_shelx_estimated_absorpt_t_max 0.982
_shelx_hkl_file
;
0 0 -1 4.03 1.00
0 0 1 2.45 1.08
0 0 2 3649.68 38.82
0 0 -2 3602.56 53.83
0 0 -3 -0.53 1.30
0 0 3 0.27 0.48
0 0 4 1410.95 34.90
0 0 -4 1344.77 47.78
0 0 5 0.51 0.69
0 0 -5 -3.76 5.02
0 0 -6 561.23 38.44
0 0 6 592.03 28.35
0 0 7 1.86 2.19
0 0 -7 -7.87 4.91
0 0 8 364.40 26.18
0 0 -8 393.87 37.94
0 0 -9 4.46 21.52
0 0 9 0.57 1.52
0 0 -10 44.29 16.87
0 0 -11 -7.52 8.31
0 -1 1 135.77 9.84
0 1 -1 128.25 6.50
0 -1 -1 124.06 8.20
0 1 1 130.22 6.93
0 -1 1 131.68 6.10
0 1 -1 134.87 9.34
0 1 -2 1443.01 32.70
0 -1 2 1426.15 24.09
0 -1 -2 1448.50 36.67
0 1 2 1451.79 28.50
0 -1 3 2054.36 34.00
0 1 -3 2086.55 48.18
0 -1 -3 2102.91 53.50
0 1 3 2017.44 40.14
0 1 -4 6.20 4.09
0 1 4 3.81 3.01
0 -1 -5 425.52 30.82
0 1 -5 393.92 28.16
0 -1 5 433.20 20.58
0 1 5 421.17 23.30
0 1 -6 1109.13 52.72
0 -1 -6 1163.87 57.00
0 1 6 1130.47 40.84
0 -1 6 1079.99 36.41
0 1 -7 83.93 15.79
0 -1 7 97.71 12.12
0 1 7 94.86 12.70
0 -1 -7 71.05 15.72
0 1 8 81.85 12.49
0 1 -8 78.65 17.12
0 -1 -8 66.71 15.58
0 -1 8 82.28 12.05
0 1 -9 5.20 2.82
0 -1 -9 3.22 7.71
0 1 9 1.83 1.59
0 1 -10 13.06 7.57
0 -1 -10 21.78 7.97
0 -1 -11 4.53 7.35
0 1 -11 6.34 6.90
0 -2 0 418.83 12.46
0 2 0 426.89 12.66
0 2 0 419.80 14.27
0 2 -1 9999.00 66.77
0 -2 1 9703.68 70.23
0 -2 -1 9614.35 82.07
0 2 2 102.35 8.84
0 -2 2 98.92 12.16
0 -2 2 115.51 7.60
0 -2 -2 111.48 10.90
0 2 -3 27.81 5.25
0 2 3 27.34 5.00
0 -2 3 31.00 4.25
0 -2 -3 28.15 6.66
0 -2 -4 91.05 12.86
0 2 -4 77.78 10.78
0 -2 4 87.37 8.12
0 2 4 66.53 9.71
0 -2 -5 554.88 37.17
0 -2 5 539.47 22.45
0 2 -5 533.16 31.81
0 2 5 591.40 29.22
0 -2 -6 3.06 2.52
0 2 6 12.14 4.26
0 2 -6 10.85 4.80
0 -2 6 12.37 3.51
0 -2 -7 190.60 26.08
0 2 7 171.00 17.70
0 -2 7 174.49 15.58
0 2 -7 176.50 22.80
0 2 8 49.59 10.78
0 2 -8 39.24 11.72
0 -2 -8 49.38 14.98
0 -2 8 60.59 9.64
0 2 9 113.44 17.14
0 2 -9 103.37 21.85
0 -2 -9 116.89 24.40
0 2 -10 -9.76 7.91
0 -2 -10 -1.21 2.36
0 2 -11 3.53 5.13
0 -2 -11 11.52 9.55
0 3 0 -1.47 1.31
0 -3 0 1.84 1.35
0 -3 1 3337.56 42.40
0 3 -1 3337.83 47.92
0 -3 -1 3300.42 53.52
0 3 1 3319.99 52.80
0 3 -2 3166.67 51.33
0 3 2 3063.42 56.52
0 -3 -2 3041.84 61.78
0 -3 2 3184.65 64.27
0 3 3 214.94 17.37
0 -3 3 241.04 13.27
0 3 -3 241.95 15.77
0 -3 -3 254.49 20.42
0 3 -4 1077.08 38.55
0 -3 4 1047.72 31.12
0 -3 -4 1082.58 47.71
0 3 4 1079.04 38.66
0 -3 -5 520.27 37.01
0 3 -5 437.40 28.73
0 -3 5 477.28 21.69
0 3 5 440.82 27.22
0 3 6 5.00 2.49
0 3 -6 5.16 4.98
0 -3 -6 7.89 4.34
0 -3 6 5.54 2.47
0 -3 -7 855.99 55.67
0 3 -7 816.37 48.20
0 -3 7 838.67 33.13
0 3 7 832.13 42.68
0 3 -8 3.85 3.81
0 -3 -8 10.14 5.15
0 3 8 13.39 6.06
0 3 9 18.65 7.28
0 3 -9 5.06 7.13
0 -3 -9 18.91 11.64
0 3 -10 11.92 7.85
0 -3 -10 15.78 9.28
0 -3 -11 78.56 22.28
0 3 -11 49.29 18.55
0 4 0 3752.04 61.86
0 -4 0 3761.98 53.00
0 4 -1 349.10 18.53
0 4 1 362.97 20.13
0 -4 1 365.37 15.50
0 -4 -1 342.58 18.65
0 -4 2 633.60 27.12
0 -4 -2 681.16 31.04
0 4 2 707.45 29.45
0 4 -2 656.67 25.25
0 4 3 364.35 23.00
0 4 -3 327.99 19.79
0 -4 -3 367.79 26.16
0 -4 3 315.57 25.65
0 4 4 136.36 14.57
0 4 -4 126.05 13.27
0 -4 -4 137.51 17.40
0 -4 4 127.25 11.22
0 -4 5 85.85 9.54
0 4 -5 70.04 11.31
0 -4 -5 85.93 15.63
0 4 5 84.69 12.55
0 -4 -6 15.22 7.21
0 -4 6 11.71 3.82
0 4 6 11.23 4.90
0 4 -6 8.42 4.93
0 4 7 164.91 20.39
0 -4 7 196.76 16.03
0 4 -7 199.74 23.47
0 4 -8 8.90 5.33
0 -4 -8 35.43 12.65
0 4 8 33.44 9.19
0 4 -9 60.27 15.79
0 4 9 72.38 14.39
0 -4 -9 83.14 20.69
0 4 -10 3.14 5.15
0 -4 -10 7.86 6.37
0 4 10 -0.78 3.01
0 5 0 -0.11 0.73
0 -5 0 -0.33 1.01
0 5 1 743.14 32.03
0 -5 -1 750.08 30.40
0 5 -1 704.67 30.17
0 -5 1 740.38 25.64
0 -5 2 2317.88 53.37
0 5 2 2393.68 60.19
0 -5 -2 2374.24 61.05
0 5 -2 2381.35 54.41
0 5 3 671.32 33.75
0 5 -3 635.50 29.22
0 -5 3 679.20 37.11
0 -5 -3 634.37 35.53
0 5 -4 115.26 13.14
0 5 4 127.61 16.16
0 -5 4 119.30 11.24
0 -5 -4 120.49 17.08
0 -5 5 4.79 2.13
0 5 5 6.37 3.88
0 5 -5 2.97 2.32
0 -5 -5 8.17 6.29
0 5 6 657.56 39.99
0 5 -6 641.41 37.07
0 -5 6 653.68 29.49
0 -5 -6 648.87 48.00
0 -5 -7 60.73 15.74
0 5 7 52.46 11.81
0 -5 7 42.20 7.39
0 5 -7 43.10 10.96
0 5 8 57.32 12.54
0 -5 -8 76.10 19.00
0 5 -8 45.93 12.54
0 -5 -9 51.46 16.82
0 5 9 25.40 9.24
0 5 -9 44.17 13.67
0 -5 -10 0.26 4.32
0 5 -10 6.07 0.51
0 5 10 9.04 5.56
0 -6 0 1037.68 34.69
0 6 0 1023.76 40.67
0 -6 -1 11.20 4.54
0 6 -1 9.35 4.66
0 -6 1 12.05 3.60
0 6 1 10.37 3.18
0 6 -2 95.82 11.81
0 -6 -2 94.35 12.92
0 -6 2 88.91 11.44
0 6 2 86.70 12.65
0 6 3 468.98 30.47
0 6 -3 435.78 25.99
0 -6 3 449.53 30.91
0 -6 -3 491.01 32.47
0 -6 4 295.90 28.74
0 -6 -4 348.46 30.48
0 6 -4 296.07 22.87
0 6 4 326.66 26.22
0 -6 5 360.17 22.21
0 6 -5 346.38 24.63
0 -6 -5 350.31 33.26
0 6 5 359.80 29.55
0 -6 6 61.13 9.49
0 6 6 72.08 13.50
0 6 -6 68.70 11.84
0 -6 -6 82.27 16.70
0 -6 7 4.66 2.94
0 6 7 4.98 2.55
0 6 -7 7.95 4.27
0 6 -8 137.35 20.38
0 -6 -8 161.58 28.30
0 6 8 115.90 19.15
0 -6 -9 47.46 15.24
0 6 9 31.88 10.83
0 6 -9 30.72 11.20
0 -6 -10 7.51 4.97
0 6 10 16.46 8.07
0 -7 0 -2.55 3.08
0 7 0 1.05 3.21
0 -7 1 108.28 11.56
0 7 -1 120.93 15.13
0 -7 -1 114.11 14.23
0 7 1 121.37 15.03
0 7 -2 715.17 37.15
0 7 2 707.02 38.80
0 -7 -2 694.35 37.32
0 -7 2 729.95 35.84
0 -7 3 55.91 10.99
0 -7 -3 48.52 10.62
0 7 -3 49.96 9.51
0 7 3 37.02 8.69
0 7 4 220.81 23.37
0 -7 -4 240.62 26.16
0 -7 4 196.02 24.34
0 7 -4 216.03 20.55
0 -7 5 6.56 2.80
0 7 5 13.83 5.90
0 7 -5 7.03 3.59
0 -7 -5 4.06 6.98
0 -7 -6 58.63 14.93
0 7 6 43.61 11.92
0 -7 6 51.11 8.94
0 7 -6 46.36 10.01
0 -7 -7 35.49 12.92
0 7 7 38.09 11.17
0 7 -7 39.30 9.49
0 -7 -8 -3.30 4.43
0 7 8 -2.53 3.66
0 7 -8 -2.76 3.49
0 -7 -9 -3.75 5.17
0 7 9 -1.93 2.66
0 7 10 17.91 8.63
0 -7 -10 35.64 14.89
0 -8 0 557.13 29.60
0 8 0 561.50 37.05
0 8 -1 9.75 4.94
0 8 1 10.05 5.65
0 -8 -1 8.87 4.15
0 -8 1 7.86 3.49
0 8 2 6.71 1.06
0 -8 2 5.05 4.05
0 -8 -3 172.87 20.63
0 8 3 177.56 21.58
0 8 -3 173.69 20.17
0 -8 3 161.81 22.22
0 8 4 543.29 38.98
0 8 -4 495.32 34.00
0 -8 -4 546.19 39.94
0 8 -5 141.78 15.13
0 8 -5 122.31 17.51
0 -8 5 126.83 14.99
0 8 5 127.57 19.97
0 -8 -5 150.52 22.24
0 8 6 236.46 28.24
0 8 -6 225.42 21.90
0 -8 6 212.30 19.62
0 -8 -6 261.66 32.36
0 -8 -7 44.47 13.94
0 8 7 46.54 12.91
0 -8 -8 34.40 13.16
0 8 8 18.84 8.19
0 8 9 26.07 10.01
0 -8 -9 13.82 6.84
0 -9 0 -3.77 2.81
0 9 0 3.32 2.80
0 -9 1 101.59 13.40
0 9 1 102.86 16.30
0 9 -1 85.28 15.56
0 -9 -1 99.65 14.69
0 9 2 57.88 13.32
0 -9 2 48.29 12.23
0 -9 -2 77.77 13.94
0 9 -2 54.52 12.84
0 9 -3 4.67 4.54
0 -9 -3 6.45 4.55
0 -9 3 -1.38 3.04
0 9 3 0.37 1.82
0 9 -4 27.31 9.30
0 -9 -4 17.18 7.42
0 9 4 36.52 10.82
0 9 -5 2.71 2.25
0 -9 -5 8.52 7.00
0 9 5 1.67 3.23
0 -9 6 9.48 4.18
0 -9 -6 3.80 3.32
0 9 6 12.19 7.08
0 9 7 15.12 8.36
0 -9 -7 9.52 7.34
0 9 8 15.34 8.16
0 -9 -8 26.77 11.77
0 9 9 26.63 11.74
0 -9 -9 42.65 16.77
0 -10 0 7.57 3.78
0 10 0 12.77 6.17
0 -10 -1 4.03 1.38
0 10 -1 10.62 4.79
0 -10 1 -0.36 1.42
0 10 1 10.46 5.71
0 10 2 21.21 8.41
0 -10 2 16.23 8.20
0 -10 -2 26.68 9.20
0 10 -2 14.53 5.17
0 -10 -3 139.06 20.49
0 10 -3 116.42 19.45
0 10 3 122.19 20.18
0 -10 -4 11.86 6.58
0 10 4 19.72 7.13
0 10 -4 20.12 7.95
0 -10 -5 135.46 22.54
0 10 5 135.80 23.52
0 10 -5 129.47 21.60
0 10 6 0.75 2.19
0 -10 6 -3.02 2.78
0 -10 -6 -0.66 1.65
0 -10 -7 9.47 5.80
0 10 7 4.23 4.65
0 -10 -8 16.73 11.16
0 10 8 5.78 7.57
0 11 0 1.30 1.24
0 -11 0 2.22 2.60
0 11 1 19.59 9.36
0 -11 -1 42.89 9.94
0 -11 1 18.08 6.92
0 11 -1 34.11 12.93
0 11 2 5.36 5.55
0 11 -2 8.53 4.61
0 -11 -2 14.00 7.11
0 11 3 16.10 7.81
0 -11 -3 22.96 9.50
0 11 -3 2.56 3.42
0 11 -4 2.18 4.12
0 -11 -4 -4.23 5.26
0 11 4 -2.60 4.03
0 -11 -5 14.10 8.99
0 11 5 6.72 5.59
0 11 -5 -0.06 2.75
0 11 6 3.88 4.51
0 -11 -6 12.15 8.21
0 11 7 29.79 10.53
0 -11 -7 35.07 12.72
0 11 8 0.45 4.46
0 -11 -8 17.82 10.25
0 -12 0 49.40 9.74
0 12 0 54.63 15.11
0 12 1 -2.50 1.06
0 -12 -1 -2.61 3.53
0 12 -1 -0.23 2.37
0 12 -2 -3.07 3.28
0 -12 -2 5.69 2.17
0 12 2 3.51 3.51
0 -12 -3 -2.87 2.97
0 12 3 -4.63 5.44
0 12 -3 -1.14 1.58
0 12 -4 18.02 9.96
0 12 4 12.39 8.05
0 12 5 -6.30 5.94
0 -12 -5 -7.29 7.89
0 12 -5 -2.37 3.35
0 12 6 13.61 9.88
0 -12 -6 21.17 10.60
0 -12 -7 -5.82 5.60
0 12 7 3.48 3.44
0 13 0 0.97 3.31
0 -13 -1 4.72 3.69
0 13 -1 1.29 3.43
0 13 1 -2.39 1.42
0 13 -2 34.46 10.71
0 -13 -2 50.79 12.70
0 13 2 40.02 14.38
0 -13 -3 -1.35 1.44
0 13 3 1.26 4.07
0 13 -3 -1.56 1.32
0 13 4 5.23 5.14
0 -13 -4 14.61 6.91
0 13 -4 14.48 9.55
0 13 -5 2.89 6.23
0 -13 -5 0.17 4.40
0 13 5 0.73 5.64
0 -13 -6 8.44 6.09
0 13 6 10.16 6.00
0 14 0 16.47 9.80
0 14 -1 5.74 5.21
0 14 1 4.36 3.76
0 14 2 0.72 3.80
0 14 -2 0.22 1.24
0 14 -3 6.73 7.88
0 -14 -3 -1.05 2.89
0 14 3 -1.55 1.73
0 14 4 1.07 5.05
0 -14 -4 2.81 2.83
0 14 -4 2.78 6.91
0 14 5 11.79 8.12
0 -14 -5 3.20 4.55
0 15 0 3.23 5.23
0 15 -1 -0.89 3.67
0 15 1 3.66 5.23
0 15 -2 5.27 3.80
0 15 2 3.97 6.01
0 15 3 -7.71 8.08
0 15 -3 0.77 3.16
1 0 -11 66.14 18.74
1 0 -10 -4.43 5.19
1 0 -9 25.06 10.71
-1 0 8 1.02 1.44
1 0 -8 -2.32 4.98
-1 0 7 149.01 13.63
1 0 -7 159.27 22.69
1 0 -6 -0.45 2.94
-1 0 6 -2.02 1.79
1 0 -5 99.96 15.74
-1 0 5 131.07 10.14
-1 0 4 1.08 1.01
1 0 -4 -1.29 3.06
1 0 -3 3385.99 69.52
-1 0 3 3375.06 36.09
-1 0 2 -0.05 0.23
1 0 -2 0.77 0.73
-1 0 2 0.08 0.90
-1 0 1 1542.25 22.14
1 0 -1 1589.03 19.46
1 0 -1 1484.37 22.24
-1 0 0 2.96 1.21
1 0 0 -0.98 1.18
-1 0 -1 930.17 23.91
1 0 1 925.25 23.24
-1 0 -2 -1.23 1.15
1 0 2 -0.79 0.59
-1 0 -3 776.73 31.51
1 0 3 759.74 27.04
1 0 4 -0.57 0.75
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7 6 4 -4.67 5.69
7 -6 4 1.53 3.17
7 -7 -6 26.80 9.93
7 -7 -6 19.43 8.43
-7 -7 6 28.43 19.14
7 -7 -5 23.93 8.90
7 -7 -5 29.89 9.94
-7 -7 5 6.00 7.90
7 -7 -4 38.98 12.46
-7 -7 4 21.93 15.71
7 -7 -3 42.17 12.14
-7 -7 3 6.17 11.61
7 7 -2 3.22 3.94
7 -7 -2 2.01 0.93
-7 -7 2 4.75 7.74
7 -7 -1 137.11 23.07
7 7 -1 137.32 20.59
7 7 0 11.59 6.28
7 -7 0 6.42 3.32
-7 -7 0 6.24 12.27
-7 -7 -1 5.66 6.77
7 -7 1 6.13 4.11
7 7 1 7.41 3.06
-7 -7 -2 7.22 6.32
7 7 2 12.97 7.24
7 -7 2 3.06 2.30
-7 -7 -3 34.43 15.71
7 7 3 39.54 13.87
7 -7 3 41.90 13.44
7 -8 -5 1.19 1.25
-7 -8 5 -1.72 1.10
7 -8 -4 -0.29 3.36
-7 -8 4 3.14 3.74
7 -8 -3 60.12 14.98
-7 -8 3 52.66 23.07
7 -8 -2 9.94 6.88
-7 -8 2 -5.16 6.05
7 8 -1 0.83 1.14
7 -8 -1 -0.49 1.42
7 8 0 4.12 4.64
7 -8 0 1.17 2.32
-7 -8 0 -7.25 8.29
-7 -8 -1 15.07 8.61
7 8 1 29.21 10.77
7 -8 1 22.12 9.96
-7 -8 -2 38.32 14.80
7 -8 2 33.22 11.75
7 8 2 34.37 12.33
7 -9 -4 -1.23 3.00
-7 -9 4 1.28 7.71
7 -9 -3 4.45 3.38
-7 -9 3 4.05 3.04
7 -9 -2 14.12 8.17
-7 -9 2 10.38 6.28
7 -9 -1 0.89 3.42
-7 -9 1 11.03 9.31
7 9 -1 2.06 3.68
7 9 0 29.80 10.64
7 -9 0 32.28 11.97
7 9 1 2.77 1.42
7 -9 1 2.56 3.31
-8 0 6 14.03 19.80
-8 0 5 -9.53 7.85
-8 0 4 0.59 8.36
8 0 -3 5.97 4.54
-8 0 3 9.75 11.55
8 0 -2 252.64 26.82
-8 0 2 114.34 31.87
8 0 -1 1.65 1.80
-8 0 1 2.60 3.86
-8 0 0 14.79 11.77
8 0 0 26.36 9.54
8 0 1 2.56 2.94
-8 0 -1 3.29 8.39
8 0 2 85.71 17.79
-8 0 -2 62.18 23.62
8 0 3 7.70 6.05
-8 0 -3 -7.83 8.88
-8 1 6 -1.45 10.86
-8 -1 6 -14.31 8.88
-8 1 5 -10.45 14.09
-8 -1 5 -12.37 17.31
8 -1 -4 93.92 15.59
-8 1 4 44.38 27.68
-8 -1 4 88.79 28.01
8 -1 -3 2.02 3.10
-8 1 3 4.46 5.60
8 1 -3 4.81 5.10
-8 -1 3 -3.75 5.11
8 -1 -2 3.69 3.65
8 1 -2 0.45 2.14
-8 -1 2 4.01 9.47
8 -1 -1 30.88 9.16
8 1 -1 31.89 9.72
-8 1 1 21.17 13.90
-8 -1 1 5.59 5.74
8 -1 0 82.46 16.68
8 1 0 89.40 16.72
-8 1 0 14.48 12.68
-8 -1 0 20.16 11.62
8 -1 1 5.13 5.99
8 1 1 3.38 1.33
-8 1 -1 2.73 3.38
-8 -1 -1 4.96 5.82
8 1 2 1.25 3.09
-8 1 -2 -5.99 4.91
-8 -1 -2 -5.47 6.01
8 -1 2 2.52 3.65
8 1 3 37.06 12.33
8 -1 3 36.29 12.40
-8 -1 -3 16.07 10.73
-8 2 6 30.11 21.34
-8 -2 6 15.18 13.04
-8 2 5 20.97 14.87
-8 -2 5 10.46 12.95
8 -2 -4 -1.98 3.56
-8 2 4 -3.61 8.61
-8 -2 4 -0.13 10.50
8 -2 -3 108.04 17.43
8 2 -3 99.28 17.78
-8 2 3 45.36 22.61
-8 -2 3 60.97 23.56
8 -2 -2 30.17 9.86
8 2 -2 31.16 9.21
-8 2 2 11.95 14.65
-8 -2 2 34.33 18.02
8 -2 -1 69.48 14.84
8 2 -1 57.17 14.08
-8 2 1 48.23 20.10
-8 -2 1 39.20 16.36
8 -2 0 -0.68 3.43
8 2 0 8.19 6.82
-8 2 0 10.02 9.36
-8 -2 0 1.84 6.05
8 -2 1 16.36 6.73
8 2 1 14.92 8.27
-8 2 -1 -1.43 2.10
-8 -2 -1 10.68 8.48
8 -2 2 38.40 12.36
8 2 2 31.63 10.82
-8 -2 -2 14.90 10.60
8 -2 3 64.92 16.22
8 2 3 77.28 18.73
-8 -2 -3 43.80 17.03
-8 3 6 -8.46 14.07
-8 -3 6 13.15 9.69
-8 3 5 33.77 24.68
-8 -3 5 21.05 19.23
-8 3 4 -9.36 11.23
-8 -3 4 -7.71 12.41
8 -3 -3 51.01 12.93
-8 3 3 29.37 21.35
-8 -3 3 23.76 17.98
8 -3 -2 -2.23 4.69
8 3 -2 7.02 5.08
-8 3 2 13.49 12.15
-8 -3 2 -4.82 6.10
8 -3 -1 109.54 18.89
8 3 -1 110.40 19.38
-8 3 1 44.13 20.43
-8 -3 1 33.32 17.91
8 -3 0 8.52 6.40
8 3 0 6.47 5.18
-8 3 0 2.73 6.43
-8 -3 0 5.75 4.51
8 -3 1 104.34 19.97
8 3 1 105.95 20.03
-8 -3 -1 122.60 31.18
8 -3 2 18.59 9.21
8 3 2 8.78 5.43
-8 -3 -2 9.73 6.84
-8 -3 -3 15.65 10.66
8 -3 3 37.47 12.27
8 3 3 30.56 12.49
-8 4 5 18.48 15.12
-8 -4 5 1.15 2.66
-8 4 4 9.07 11.76
8 -4 -4 -8.01 7.93
-8 -4 4 14.05 9.51
8 -4 -3 58.67 13.30
-8 4 3 63.90 27.76
-8 -4 3 5.19 13.16
8 4 -2 16.57 7.94
8 -4 -2 6.33 5.81
-8 4 2 8.61 10.81
-8 -4 2 3.38 7.72
8 4 -1 18.52 6.69
8 -4 -1 15.18 7.70
-8 -4 1 19.18 15.45
8 4 0 6.12 5.58
8 -4 0 7.30 6.55
-8 -4 0 1.40 4.96
8 -4 1 54.35 14.12
8 4 1 58.12 14.99
-8 -4 -1 26.40 18.64
8 -4 2 9.54 6.57
8 4 2 -0.12 3.38
8 -5 -5 5.09 5.17
-8 -5 5 -2.38 3.08
8 -5 -4 25.37 10.17
-8 5 4 29.41 21.59
-8 -5 4 2.99 15.20
-8 -5 3 11.74 13.91
8 -5 -3 6.30 4.91
8 5 -2 4.19 5.19
8 -5 -2 3.31 3.20
-8 -5 2 -6.63 10.12
8 5 -1 24.05 8.97
8 -5 -1 29.42 10.63
8 5 0 49.13 13.85
8 -5 0 46.58 13.18
-8 -5 0 20.72 15.54
8 5 1 39.83 13.06
8 -5 1 24.40 9.13
8 5 2 13.14 7.74
8 -5 2 4.67 3.37
8 -6 -4 1.26 3.38
-8 -6 4 1.72 8.69
8 -6 -3 2.70 5.07
-8 -6 3 6.01 6.88
8 -6 -2 90.92 19.25
-8 -6 2 18.84 18.99
8 6 -1 14.02 7.84
8 -6 -1 11.40 6.64
-8 -6 1 14.66 13.09
8 6 0 -0.98 3.36
8 -6 0 -13.06 7.41
-8 -6 0 -1.02 8.00
8 6 1 3.38 5.14
8 -6 1 1.92 2.05
8 -7 -2 1.43 3.56
-8 -7 2 3.13 12.33
8 -7 -1 6.91 3.83
8 7 -1 11.37 6.82
-8 -7 1 15.51 10.32
-9 0 2 -4.10 14.40
9 0 -2 -2.91 4.04
0 0 0 0.00 0.00
TITL x1011a in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 0.71073 6.944046 12.135412 8.828325 90.0000 98.8878 90.0000
ZERR 3.00 0.000754 0.001592 0.001144 0.0000 0.0114 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O
UNIT 33.00 30.00 3.00 3.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 28468
_shelx_res_file
;
TITL x1011a_a.res in P2(1)/n
x1011a.res
created by SHELXL-2018/1 at 09:16:14 on 25-Mar-2019
REM Old TITL x1011a in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.323, Rweak 0.204, Alpha 0.015, Orientation as input
REM Formula found by SHELXT: C5 N2 O2
CELL 0.71073 6.944 12.1354 8.8283 90 98.888 90
ZERR 4 0.0008 0.0016 0.0011 0 0.011 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N O S
UNIT 20 32 8 4 4
EQIV $1 1-X,1-Y,-Z
EQIV $2 1+X,+Y,+Z
L.S. 10
PLAN 20
SIZE 0.2 0.2 0.05
TEMP -100.15
HTAB N2 N1_$1
HTAB N2 O1_$2
BOND $H
list 4
fmap 2
acta
REM
REM
REM
WGHT 0.047200 0.183300
FVAR 0.93803
S1 5 0.656264 0.331471 0.366742 11.00000 0.03587 0.06169 =
0.03903 0.01362 -0.00427 0.00476
N1 3 0.410482 0.428965 0.150879 11.00000 0.03190 0.04511 =
0.04089 0.00834 0.00190 0.00312
C1 1 0.597831 0.414898 0.205029 11.00000 0.03346 0.04132 =
0.03159 -0.00181 0.00049 0.00462
O1 4 0.116204 0.377099 0.211673 11.00000 0.03054 0.07520 =
0.07294 0.02220 -0.00132 0.00139
N2 3 0.735019 0.462467 0.141928 11.00000 0.03304 0.05599 =
0.04477 0.01088 0.00398 0.00434
C2 1 0.294649 0.373842 0.235891 11.00000 0.03236 0.04592 =
0.04121 0.00462 -0.00164 0.00175
C3 1 0.398003 0.302280 0.366827 11.00000 0.03836 0.04388 =
0.03567 0.00678 -0.00015 0.00082
C4 1 0.356454 0.181473 0.326890 11.00000 0.06926 0.04550 =
0.04977 0.00582 -0.00333 -0.00328
AFIX 137
H4A 2 0.397060 0.164898 0.227865 11.00000 -1.50000
H4B 2 0.216548 0.167200 0.320696 11.00000 -1.50000
H4C 2 0.429051 0.134683 0.406444 11.00000 -1.50000
AFIX 0
C5 1 0.333708 0.334190 0.518100 11.00000 0.06297 0.06264 =
0.04278 0.00128 0.01430 0.00422
AFIX 137
H5A 2 0.399628 0.286989 0.600194 11.00000 -1.50000
H5B 2 0.192333 0.324760 0.510091 11.00000 -1.50000
H5C 2 0.367769 0.411367 0.541405 11.00000 -1.50000
AFIX 0
H2A 2 0.868412 0.452631 0.169756 11.00000 0.06312
H2B 2 0.695125 0.507012 0.047244 11.00000 0.07644
HKLF 4
REM x1011a_a.res in P2(1)/n
REM R1 = 0.0509 for 1126 Fo > 4sig(Fo) and 0.0857 for all 1681 data
REM 92 parameters refined using 0 restraints
END
WGHT 0.0472 0.1833
REM Highest difference peak 0.261, deepest hole -0.353, 1-sigma level 0.062
Q1 1 0.3662 0.3232 0.2846 11.00000 0.05 0.26
Q2 1 0.7520 0.2537 0.2944 11.00000 0.05 0.26
Q3 1 0.6594 0.2163 0.3858 11.00000 0.05 0.23
Q4 1 0.3728 0.4590 0.0726 11.00000 0.05 0.23
Q5 1 0.6978 0.3779 0.4461 11.00000 0.05 0.22
Q6 1 0.9713 0.4744 0.3345 11.00000 0.05 0.21
Q7 1 0.7924 0.5995 -0.0051 11.00000 0.05 0.20
Q8 1 0.4417 0.4172 0.1330 11.00000 0.05 0.20
Q9 1 0.5279 0.1700 0.3910 11.00000 0.05 0.20
Q10 1 0.6182 0.2863 0.2816 11.00000 0.05 0.20
Q11 1 0.8230 0.3312 0.4167 11.00000 0.05 0.20
Q12 1 0.0833 0.2405 0.2640 11.00000 0.05 0.20
Q13 1 0.3688 0.4063 0.1824 11.00000 0.05 0.19
Q14 1 -0.0407 0.1780 0.4124 11.00000 0.05 0.19
Q15 1 0.6260 0.3791 0.2808 11.00000 0.05 0.18
Q16 1 0.6824 0.4571 0.3970 11.00000 0.05 0.18
Q17 1 0.0082 0.3746 0.5218 11.00000 0.05 0.18
Q18 1 0.0981 0.4189 0.0741 11.00000 0.05 0.18
Q19 1 0.3984 0.4308 0.4243 11.00000 0.05 0.17
Q20 1 0.2193 0.1523 0.3788 11.00000 0.05 0.17
;
_shelx_res_checksum 25635
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
S S1 0.65626(10) 0.33147(7) 0.36674(8) 0.0466(3) Uani d 1
N N1 0.4105(3) 0.42897(19) 0.1509(3) 0.0397(6) Uani d 1
C C1 0.5978(4) 0.4149(2) 0.2050(3) 0.0359(6) Uani d 1
O O1 0.1162(3) 0.3771(2) 0.2117(3) 0.0605(7) Uani d 1
N N2 0.7350(4) 0.4625(2) 0.1419(3) 0.0448(6) Uani d 1
C C2 0.2946(4) 0.3738(2) 0.2359(3) 0.0406(7) Uani d 1
C C3 0.3980(4) 0.3023(2) 0.3668(3) 0.0399(7) Uani d 1
C C4 0.3565(5) 0.1815(2) 0.3269(4) 0.0562(9) Uani d 1
H H4A 0.397060 0.164898 0.227865 0.084 Uiso calc 1
H H4B 0.216548 0.167200 0.320696 0.084 Uiso calc 1
H H4C 0.429051 0.134683 0.406444 0.084 Uiso calc 1
C C5 0.3337(5) 0.3342(3) 0.5181(4) 0.0555(9) Uani d 1
H H5A 0.399628 0.286989 0.600194 0.083 Uiso calc 1
H H5B 0.192333 0.324760 0.510091 0.083 Uiso calc 1
H H5C 0.367769 0.411367 0.541405 0.083 Uiso calc 1
H H2A 0.868(5) 0.453(3) 0.170(4) 0.063(10) Uiso d 1
H H2B 0.695(5) 0.507(3) 0.047(4) 0.076(11) Uiso d 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 0.0359(4) 0.0617(5) 0.0390(4) 0.0048(3) -0.0043(3) 0.0136(3)
N1 0.0319(12) 0.0451(14) 0.0409(13) 0.0031(10) 0.0019(10) 0.0083(11)
C1 0.0335(14) 0.0413(15) 0.0316(14) 0.0046(12) 0.0005(11) -0.0018(12)
O1 0.0305(11) 0.0752(16) 0.0729(16) 0.0014(10) -0.0013(11) 0.0222(13)
N2 0.0330(13) 0.0560(16) 0.0448(15) 0.0043(12) 0.0040(11) 0.0109(12)
C2 0.0324(14) 0.0459(16) 0.0412(16) 0.0017(13) -0.0016(12) 0.0046(13)
C3 0.0384(15) 0.0439(16) 0.0357(15) 0.0008(12) -0.0002(12) 0.0068(12)
C4 0.069(2) 0.0455(19) 0.0498(19) -0.0033(16) -0.0033(17) 0.0058(14)
C5 0.063(2) 0.063(2) 0.0428(18) 0.0042(17) 0.0143(16) 0.0013(15)
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
C1 S1 C3 90.49(12)
C1 N1 C2 111.7(2)
N1 C1 S1 117.4(2)
N2 C1 S1 120.7(2)
N2 C1 N1 121.8(2)
C1 N2 H2A 126(2)
C1 N2 H2B 118(2)
H2A N2 H2B 115(3)
N1 C2 C3 116.6(2)
O1 C2 N1 123.9(3)
O1 C2 C3 119.5(3)
C2 C3 S1 103.59(19)
C4 C3 S1 109.7(2)
C4 C3 C2 108.7(2)
C5 C3 S1 111.8(2)
C5 C3 C2 110.5(2)
C5 C3 C4 112.1(3)
C3 C4 H4A 109.5
C3 C4 H4B 109.5
C3 C4 H4C 109.5
H4A C4 H4B 109.5
H4A C4 H4C 109.5
H4B C4 H4C 109.5
C3 C5 H5A 109.5
C3 C5 H5B 109.5
C3 C5 H5C 109.5
H5A C5 H5B 109.5
H5A C5 H5C 109.5
H5B C5 H5C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C1 1.746(3)
S1 C3 1.828(3)
N1 C1 1.326(3)
N1 C2 1.358(4)
C1 N2 1.310(4)
O1 C2 1.225(3)
N2 H2A 0.93(3)
N2 H2B 1.00(4)
C2 C3 1.533(4)
C3 C4 1.525(4)
C3 C5 1.522(4)
C4 H4A 0.9800
C4 H4B 0.9800
C4 H4C 0.9800
C5 H5A 0.9800
C5 H5B 0.9800
C5 H5C 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2A O1 1_655 0.93(3) 1.93(4) 2.820(3) 159(3) yes
N2 H2B N1 3_665 1.00(4) 1.95(4) 2.938(3) 170(3) yes
_cod_database_fobs_code 1551062