2,4-Dibenzoyl-1-phenyl-3,5-di2-thienylcyclohexanol
Xian-Qiang Huang; Jin-Xian Wang; Acta Crystallographica Section E 63 (2007) o4168–o4168; doi:10.1107/S1600536807046843

data_2215444
_publ_section_title
;
 2,4-Dibenzoyl-1-phenyl-3,5-di2-thienylcyclohexanol
;
_journal_coeditor_code           CV2306
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4168
_journal_page_last               o4168
_journal_paper_doi               10.1107/S1600536807046843
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C34 H28 O3 S2'
_chemical_formula_moiety         'C34 H28 O3 S2'
_chemical_formula_sum            'C34 H28 O3 S2'
_chemical_formula_weight         548.68
_chemical_name_systematic
;
2,4-Dibenzoyl-1-phenyl-3,5-di-2-thienylcyclohexanol
;
_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                   19.477(3)
_cell_length_b                   12.1666(19)
_cell_length_c                   23.970(4)
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.547
_cell_measurement_theta_min      2.605
_cell_volume                     5680.1(16)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26904
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.8918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.0772
_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^)+(0.1283P)^2^+5.0247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2687
_reflns_number_gt                2398
_reflns_number_total             4916
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2306.cif
_cod_data_source_block           I
_cod_original_cell_volume        5680.2(16)
_cod_database_code               2215444
_cod_database_fobs_code          2215444