3-Butyl-5,5-diphenylimidazolidine-2,4-dione
Guerrab, Walid; Mague, Joel T.; Akrad, Rachida; Ansar, Mhammed; Taoufik, Jamal; Ramli, Youssef; IUCrData 3 (2018) x180050–; doi:10.1107/S2414314618000500

data_1548673
_publ_section_title
;
 3-Butyl-5,5-diphenylimidazolidine-2,4-dione
;
_journal_coeditor_code           ZQ4026
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180050
_journal_paper_doi               10.1107/S2414314618000500
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C19 H20 N2 O2'
_chemical_formula_moiety         'C19 H20 N2 O2'
_chemical_formula_sum            'C19 H20 N2 O2'
_chemical_formula_weight         308.37
_chemical_name_systematic
;
3-Butyl-5,5-diphenylimidazolidine-2,4-dione
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                91.9000(10)
_cell_angle_beta                 99.4100(10)
_cell_angle_gamma                115.1170(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4920(4)
_cell_length_b                   8.5213(4)
_cell_length_c                   12.6353(6)
_cell_measurement_reflns_used    9307
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2903
_cell_measurement_theta_min      2.6575
_cell_volume                     811.33(7)
_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>SHELXL2016</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 0.994
_diffrn_measured_fraction_theta_max 0.975
_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  0.0226
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15814
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         29.285
_diffrn_reflns_theta_min         2.657
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.209
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                3688
_reflns_number_total             4333
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq4026sup1.cif
_cod_data_source_block           I
_cod_database_code               1548673
_cod_database_fobs_code          1548673
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              25236
_shelx_res_checksum              19537