Crystal structures of 2,3-bis(4-chlorophenyl)-1,3-thiazolidin-4-one andtrans-2,3-bis(4-chlorophenyl)-1,3-thiazolidin-4-one 1-oxide
Yennawar, Hemant P.; Tierney, John; Hullihen, Patrick D.; Silverberg, Lee J.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) 264–; doi:10.1107/S2056989015001954

data_2019863
_publ_section_title
;
 Crystal structures of 2,3-bis(4-chlorophenyl)-1,3-thiazolidin-4-one
 andtrans-2,3-bis(4-chlorophenyl)-1,3-thiazolidin-4-one 1-oxide
;
_journal_coeditor_code           SU5062
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              264
_journal_paper_doi               10.1107/S2056989015001954
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H11 Cl2 N O2 S'
_chemical_formula_moiety         'C15 H11 Cl2 N O2 S'
_chemical_formula_sum            'C15 H11 Cl2 N O2 S'
_chemical_formula_weight         340.21
_chemical_name_systematic
;
2,3-Bis(4-chlorophenyl)-1,3-thiazolidin-4-one 1-oxide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.1094(17)
_cell_length_b                   20.940(5)
_cell_length_c                   20.940
_cell_measurement_reflns_used    5771
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.147
_cell_measurement_theta_min      2.175
_cell_volume                     3117.4(11)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.34
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26788
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_correction_T_min  0.9023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+1.0427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                2543
_reflns_number_total             3862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su5062sup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     '-P 2ab 2ac'
_cod_database_code               2019863