Crystal structure and Hirshfeld surface analyses, crystal voids, intermolecular interaction energies and energy frameworks of 3-benzyl-1-(3-bromopropyl)-5,5-diphenylimidazolidine-2,4-dione
Lamssane, Houda; Haoudi, Amal; Kartah, Badr Eddine; Mazzah, Ahmed; Mague, Joel T.; Hökelek, Tuncer; Kandri Rodi, Youssef; Sebbar, Nada Kheira; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1118–1124; doi:10.1107/S2056989024009228

data_2023280
_publ_section_title
;
 Crystal structure and Hirshfeld surface analyses, crystal voids,
 intermolecular interaction energies and energy frameworks of
 3-benzyl-1-(3-bromopropyl)-5,5-diphenylimidazolidine-2,4-dione
;
_journal_coeditor_code           JY2051
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1118
_journal_page_last               1124
_journal_paper_doi               10.1107/S2056989024009228
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C25 H23 Br N2 O2'
_chemical_formula_moiety         'C25 H23 Br N2 O2'
_chemical_formula_sum            'C25 H23 Br N2 O2'
_chemical_formula_weight         463.36
_chemical_name_systematic
;
3-Benzyl-1-(3-bromopropyl)-5,5-diphenylimidazolidine-2,4-dione
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 93.2700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4306(3)
_cell_length_b                   8.5084(3)
_cell_length_c                   26.7891(10)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.5916
_cell_measurement_theta_min      3.3049
_cell_volume                     2146.04(13)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2021)
;
_computing_data_collection
;
<i>APEX4</i> (Bruker, 2021)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2021)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2025a</i> (L\"ubben <i>et al.</i>, 2019)
;
_computing_structure_solution
;
<i>SHELXT2015a</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            87214
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         74.583
_diffrn_reflns_theta_min         3.305
_diffrn_source                   'INCOATEC I\mS micro----focus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.799
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.69
_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    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+1.2411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                4262
_reflns_number_total             4348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2051.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023280.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023280
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.748
_shelx_hkl_checksum              54255
_shelx_res_checksum              45969