3-[2-(5-Oxo-4,4-diphenyl-2-sulfanylideneimidazolidin-1-yl)ethyl]-1,3-oxazolidin-2-one
Ramli, Youssef; Guerrab, Walid; Moussaif, Ahmed; Taoufik, Jamal; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 2 (2017) x171041–; doi:10.1107/S2414314617010410

data_1546552
_publ_section_title
;
 3-[2-(5-Oxo-4,4-diphenyl-2-sulfanylideneimidazolidin-1-yl)ethyl]-1,3-oxazolidin-2-one
;
_journal_coeditor_code           ZQ4023
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x171041
_journal_paper_doi               10.1107/S2414314617010410
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C20 H19 N3 O3 S'
_chemical_formula_moiety         'C20 H19 N3 O3 S'
_chemical_formula_sum            'C20 H19 N3 O3 S'
_chemical_formula_weight         381.44
_chemical_name_systematic
3-[2-(5-Oxo-4,4-diphenyl-2-sulfanylideneimidazolidin-1-yl)ethyl]-1,3-oxazolidin-2-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.0370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1211(6)
_cell_length_b                   14.6521(9)
_cell_length_c                   14.2448(9)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.4
_cell_volume                     1846.9(2)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction        <i>SAINT</i>
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Bruker, 2016)
;
_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      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0336
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34714
_diffrn_reflns_theta_full        28.700
_diffrn_reflns_theta_max         28.729
_diffrn_reflns_theta_min         2.026
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.201
_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     320
_refine_ls_number_reflns         4785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0813P)^2^+0.1546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                3727
_reflns_number_total             4785
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq4023sup1.cif
_cod_data_source_block           I
_cod_database_code               1546552
_cod_database_fobs_code          1546552
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.959
_shelx_hkl_checksum              60576
_shelx_res_checksum              96334