Phenyl 2-thioxo-1,3-thiazolidine-3-carboxylate
Jian-Quan Weng; De-Long Shen; Cheng-Xia Tang; Acta Crystallographica Section E 61 (2005) o3289–o3290; doi:10.1107/S1600536805028941

data_2207038
_publ_section_title
;
 Phenyl 2-thioxo-1,3-thiazolidine-3-carboxylate
;
_journal_coeditor_code           OB6582
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3289
_journal_page_last               o3290
_journal_paper_doi               10.1107/S1600536805028941
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C10 H9 N O2 S2'
_chemical_formula_moiety         'C10 H9 N O2 S2'
_chemical_formula_sum            'C10 H9 N O2 S2'
_chemical_formula_weight         239.31
_chemical_melting_point          387.0(10)
_chemical_name_systematic
;
Phenyl 1,3-thiazolidine-2-thione-3-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.112(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5465(6)
_cell_length_b                   8.9066(4)
_cell_length_c                   11.9102(6)
_cell_measurement_reflns_used    7221
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.3
_cell_volume                     1099.83(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1993)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9973
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2505
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/[0.0101Fo^2^ + \s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                1537
_reflns_number_total             2505
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6582.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '386-388' was changed to '387.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '386-388' was changed to '387.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207038
_cod_database_fobs_code          2207038