1-Benzyl-2-benzylsulfanyl-4,4-diphenyl-4,5-dihydro-1<i>H</i>-imidazol-5-one
Akrad, Rachida; Mague, Joel T.; Guerrab, Walid; Taoufik, Jamal; Ansar, Mhamed; Ramli, Youssef; IUCrData 2 (2017) x170033–; doi:10.1107/S2414314617000335

data_1545035
_publ_section_title
;
 1-Benzyl-2-benzylsulfanyl-4,4-diphenyl-4,5-dihydro-1<i>H</i>-imidazol-5-one
;
_journal_coeditor_code           SU4121
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x170033
_journal_paper_doi               10.1107/S2414314617000335
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C29 H24 N2 O S'
_chemical_formula_moiety         'C29 H24 N2 O S'
_chemical_formula_sum            'C29 H24 N2 O S'
_chemical_formula_weight         448.56
_chemical_name_systematic
;
1-Benzyl-2-benzylsulfanyl-4,4-diphenyl-4,5-dihydro-1<i>H</i>-imidazol-5-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.7320(10)
_cell_angle_beta                 92.1810(10)
_cell_angle_gamma                91.3940(10)
_cell_formula_units_Z            4
_cell_length_a                   8.7383(6)
_cell_length_b                   14.1443(9)
_cell_length_c                   19.2405(13)
_cell_measurement_reflns_used    4999
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.9576
_cell_measurement_theta_min      2.5252
_cell_volume                     2375.4(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22757
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         28.660
_diffrn_reflns_theta_min         1.059
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         11555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0667P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                6260
_reflns_number_total             11555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4121sup1.cif
_cod_data_source_block           I
_cod_database_code               1545035
_cod_database_fobs_code          1545035
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              95542
_shelx_res_checksum              59907