2-(4-Chlorophenyl)-5-(cyclohex-1-en-1-yl)-3-(4-methylphenylsulfonyl)-1-phenylimidazolidin-4-one
Ranjith, S.; SakthiMurugesan, K.; SubbiahPandi, A.; Namitharan, K.; Pitchumani, K.; Acta Crystallographica Section E 67 (2011) o2071–; doi:10.1107/S1600536811028133

data_2231015
_publ_section_title
;
 2-(4-Chlorophenyl)-5-(cyclohex-1-en-1-yl)-3-(4-methylphenylsulfonyl)-1-phenylimidazolidin-4-one
;
_journal_coeditor_code           BT5573
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2071
_journal_paper_doi               10.1107/S1600536811028133
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H27 Cl N2 O3 S'
_chemical_formula_moiety         'C28 H27 Cl N2 O3 S'
_chemical_formula_sum            'C28 H27 Cl N2 O3 S'
_chemical_formula_weight         507.03
_chemical_name_systematic
;
2-(4-Chlorophenyl)-5-(cyclohex-1-en-1-yl)-3-(4-methylphenylsulfonyl)-1-
phenylimidazolidin-4-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.103(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9974(3)
_cell_length_b                   13.4095(4)
_cell_length_c                   17.4434(5)
_cell_measurement_reflns_used    7366
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.0
_cell_volume                     2483.52(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32488
_diffrn_reflns_theta_full        30.36
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'white crystalline'
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.327
_refine_ls_extinction_coef       0.0016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         7366
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.6285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                4844
_reflns_number_total             7366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5573.cif
_cod_data_source_block           I
_cod_original_cell_volume        2483.52(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231015
_cod_database_fobs_code          2231015