3-(2-Bromo-eth-yl)-5,5-di-phenyl-imidazolidine-2,4-dione.
Guerrab, Walid; El Moutaouakil Ala Allah, Abderrazzak; Alsubari, Abdulsalam; Mague, Joel T.; Ramli, Youssef; IUCrData 8 (2023) x230060–; doi:10.1107/S2414314623000603

data_1569775
_publ_section_title
;
 3-(2-Bromo-eth-yl)-5,5-di-phenyl-imidazolidine-2,4-dione.
;
_journal_coeditor_code           TK4088
_journal_issue                   'Pt 1'
_journal_name_full               IUCrData
_journal_page_first              x230060
_journal_paper_doi               10.1107/S2414314623000603
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C17 H15 Br N2 O2'
_chemical_formula_moiety         'C17 H15 Br N2 O2'
_chemical_formula_sum            'C17 H15 Br N2 O2'
_chemical_formula_weight         359.22
_chemical_name_systematic
;
3-(2-Bromoethyl)-5,5-diphenylimidazolidine-2,4-dione
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 99.7240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7083(5)
_cell_length_b                   8.6500(3)
_cell_length_c                   14.1183(5)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.2722
_cell_measurement_theta_min      2.2714
_cell_volume                     1650.05(10)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXL2018/1</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0278
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30580
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         28.829
_diffrn_reflns_theta_min         1.915
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.499
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.46
_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    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.246
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.666
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0893P)^2^+0.7858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                3056
_reflns_number_total             4284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4088.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1569775
_shelx_estimated_absorpt_t_min   0.421
_shelx_estimated_absorpt_t_max   0.578
_shelx_hkl_checksum              59177
_shelx_res_checksum              50299