(5<i>Z</i>)-5-(4-Chlorobenzylidene)-1,3-thiazolidine-2,4-dione
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Younes, Sabry H. H.; Albayati, Mustafa R.; IUCrData 1 (2016) x160988–; doi:10.1107/S2414314616009883

data_1543532
_publ_section_title
;
 (5<i>Z</i>)-5-(4-Chlorobenzylidene)-1,3-thiazolidine-2,4-dione
;
_journal_coeditor_code           XU4009
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160988
_journal_paper_doi               10.1107/S2414314616009883
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C10 H6 Cl N O2 S'
_chemical_formula_moiety         'C10 H6 Cl N O2 S'
_chemical_formula_sum            'C10 H6 Cl N O2 S'
_chemical_formula_weight         239.67
_chemical_name_systematic
;
(5<i>Z</i>)-5-(4-Chlorobenzylidene)-1,3-thiazolidine-2,4-dione
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.7480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.90980(10)
_cell_length_b                   40.7555(15)
_cell_length_c                   6.0917(2)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.1522
_cell_measurement_theta_min      3.2531
_cell_volume                     968.61(5)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2015)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            12027
_diffrn_reflns_theta_full        69.000
_diffrn_reflns_theta_max         72.145
_diffrn_reflns_theta_min         2.168
_exptl_absorpt_coefficient_mu    5.325
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0399P)^2^+0.7319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                1815
_reflns_number_total             1885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4009sup1.cif
_cod_data_source_block           I
_cod_database_code               1543532
_cod_database_fobs_code          1543532
_shelx_estimated_absorpt_t_min   0.252
_shelx_estimated_absorpt_t_max   0.629
_shelx_hkl_checksum              77677
_shelx_res_checksum              77784