4,4-Diphenyl-1-propyl-2-propylsulfanyl-4,5-dihydro-1<i>H</i>-imidazol-5-one
Akrad, Rachida; Guerrab, Walid; Lazrak, Fatima; Ansar, Mhammed; Taoufik, Jamal; Mague, Joel T.; Ramli, Youssef; IUCrData 3 (2018) x180934–; doi:10.1107/S2414314618009343

data_1549664
_publ_section_title
;
 4,4-Diphenyl-1-propyl-2-propylsulfanyl-4,5-dihydro-1<i>H</i>-imidazol-5-one
;
_journal_coeditor_code           SJ4186
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x180934
_journal_paper_doi               10.1107/S2414314618009343
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C21 H24 N2 O S'
_chemical_formula_moiety         'C21 H24 N2 O S'
_chemical_formula_sum            'C21 H24 N2 O S'
_chemical_formula_weight         352.48
_chemical_name_systematic
;
4,4-Diphenyl-1-propyl-2-propylsulfanyl-4,5-dihydro-1<i>H</i>-imidazol-5-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 96.780(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.898(2)
_cell_length_b                   14.878(2)
_cell_length_c                   8.4007(13)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0021
_cell_measurement_theta_min      2.7381
_cell_volume                     1849.0(5)
_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>SHELXL2018</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.954
_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  0.0331
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            35375
_diffrn_reflns_theta_full        29.250
_diffrn_reflns_theta_max         30.230
_diffrn_reflns_theta_min         1.941
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.221
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0755P)^2^+0.1235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                4279
_reflns_number_total             5241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4186sup1.cif
_cod_data_source_block           I
_cod_database_code               1549664
_cod_database_fobs_code          1549664
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.960
_shelx_hkl_checksum              6009
_shelx_res_checksum              7639