(<i>S</i>)-4,5-Diphenyl-1-[1-phenyl-3-(phenylsulfanyl)propan-2-yl]-2-(thiophen-2-yl)-1<i>H</i>-imidazole
Gao, Jie; Wang, Hongyan; Yang, Liangru; Xiao, Yongmei; Mao, Pu; Acta Crystallographica Section E 69 (2013) o1858–; doi:10.1107/S1600536813032066

data_2238920
_publ_section_title
;
 (<i>S</i>)-4,5-Diphenyl-1-[1-phenyl-3-(phenylsulfanyl)propan-2-yl]-2-(thiophen-2-yl)-1<i>H</i>-imidazole
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1858
_journal_paper_doi               10.1107/S1600536813032066
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C34 H28 N2 S2'
_chemical_formula_moiety         'C34 H28 N2 S2'
_chemical_formula_sum            'C34 H28 N2 S2'
_chemical_formula_weight         528.70
_chemical_name_systematic
(<i>S</i>)-4,5-Diphenyl-1-[1-phenyl-3-(phenylsulfanyl)propan-2-yl]-2-(thiophen-2-yl)-1<i>H</i>-imidazole
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7882(7)
_cell_length_b                   13.7906(6)
_cell_length_c                   16.0636(7)
_cell_measurement_reflns_used    4362
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      71.9950
_cell_measurement_theta_min      5.4270
_cell_volume                     2832.9(2)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2011)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2011)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2011)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10599
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
<i>CrysAlis PRO</i>; Agilent, 2011
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.174
_refine_ls_abs_structure_details 'Flack (1983), 2202 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5065
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0605P)^2^+0.3647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                4456
_reflns_number_total             5065
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5094.cif
_cod_data_source_block           I
_cod_database_code               2238920