(<i>Z</i>)-3-(4-Chlorophenyl)-2-(2-phenylcyclohex-2-en-1-ylimino)thiazolidin-4-one
Ooi, Chin Wei; Fun, Hoong-Kun; Quah, Ching Kheng; Sathishkumar, Murugan; Ponnuswamy, Alagusundaram; Acta Crystallographica Section E 68 (2012) o1999–o2000; doi:10.1107/S1600536812024294

data_2235451
_publ_section_title
;
 (<i>Z</i>)-3-(4-Chlorophenyl)-2-(2-phenylcyclohex-2-en-1-ylimino)thiazolidin-4-one
;
_journal_coeditor_code           HB6814
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1999
_journal_page_last               o2000
_journal_paper_doi               10.1107/S1600536812024294
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H19 Cl N2 O S'
_chemical_formula_moiety         'C21 H19 Cl N2 O S'
_chemical_formula_sum            'C21 H19 Cl N2 O S'
_chemical_formula_weight         382.89
_chemical_name_systematic
;
(<i>Z</i>)-3-(4-Chlorophenyl)-2-(2-phenylcyclohex-2-en-1-
ylimino)thiazolidin-4-one
;
_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'
_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                 118.640(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1139(3)
_cell_length_b                   17.4562(6)
_cell_length_c                   12.9246(4)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      34.25
_cell_measurement_theta_min      2.55
_cell_volume                     1804.64(11)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_diffrn_measurement_method       '\f and \w 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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23788
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.9419
_exptl_absorpt_correction_T_min  0.8859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.7670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                4605
_reflns_number_total             5231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6814.cif
_cod_data_source_block           I
_cod_original_cell_volume        1804.64(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235451
_cod_database_fobs_code          2235451