3-(3-Chloro-4-methylphenyl)-2-(4-fluorophenyl)thiazolidin-4-one
Xiao-Jun Sun; Jian-Feng Zhou; Acta Crystallographica Section E 64 (2008) o214–o214; doi:10.1107/S1600536807057133

data_2217154
_publ_section_title
;
 3-(3-Chloro-4-methylphenyl)-2-(4-fluorophenyl)thiazolidin-4-one
;
_journal_coeditor_code           KP2144
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o214
_journal_page_last               o214
_journal_paper_doi               10.1107/S1600536807057133
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H13 Cl F N O S'
_chemical_formula_moiety         'C16 H13 Cl F N O S'
_chemical_formula_sum            'C16 H13 Cl F N O S'
_chemical_formula_weight         321.78
_chemical_name_systematic
;
3-(3-Chloro-4-methylphenyl)-2-(4-fluorophenyl)thiazolidin-4-one
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.265(3)
_cell_length_b                   12.994(3)
_cell_length_c                   18.192(4)
_cell_measurement_reflns_used    6992
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.0
_cell_volume                     2899.3(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34208
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.9365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.756
_refine_ls_extinction_coef       0.0157(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3445
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.3972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                2796
_reflns_number_total             3445
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2144.cif
_cod_data_source_block           I
_cod_original_cell_volume        2899.3(10)
_cod_database_code               2217154
_cod_database_fobs_code          2217154