5,5-Diphenyl-2-thioxoimidazolidin-4-one dimethyl sulfoxide monosolvate
Aziz, Hamid; Saeed, Aamer; Simpson, Jim; IUCrData 3 (2018) x181010–; doi:10.1107/S2414314618010106

data_1549702
_publ_section_title
;
 5,5-Diphenyl-2-thioxoimidazolidin-4-one dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           HB4245
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x181010
_journal_paper_doi               10.1107/S2414314618010106
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C15 H12 N2 O S, C2 H6 O S'
_chemical_formula_moiety         'C15 H12 N2 O S, C2 H6 O S'
_chemical_formula_sum            'C17 H18 N2 O2 S2'
_chemical_formula_weight         346.45
_chemical_name_common
;
5,5-Diphenyl-2-thioxoimidazolidin-4-one dimethyl sulfoxide monosolvate
;
_chemical_name_systematic
;
5,5-Diphenyl-2-sulfanylideneimidazolidin-4-one dimethyl sulfoxide monosolvate
;
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 101.820(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3167(2)
_cell_length_b                   15.5894(4)
_cell_length_c                   15.5627(3)
_cell_measurement_reflns_used    4420
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.0770
_cell_measurement_theta_min      4.0320
_cell_volume                     1737.49(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b), enCIFer (Allen <i>et al.</i>,
2004),
PLATON (Spek, 2009), publCIF (Westrip 2010) and WinGX
(Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b) and TITAN (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type
'Rigaku SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.334
_diffrn_reflns_theta_min         4.058
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0390P)^2^+0.8354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                2966
_reflns_number_total             3444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4245sup1.cif
_cod_data_source_block           I
_cod_database_code               1549702
_cod_database_fobs_code          1549702
_shelx_estimated_absorpt_t_min   0.559
_shelx_estimated_absorpt_t_max   0.783
_shelx_hkl_checksum              89285
_shelx_res_checksum              63493