Synthesis and crystal structure of 3-octyl-5,5-diphenylimidazolidine-2,4-dione, C23H28N2O2
Guerrab, Walid; Mague, Joel T.; Ramli, Youssef; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1425–1427; doi:10.1515/ncrs-2020-0347

data_8105484
_publ_section_title
;
 Synthesis and crystal structure of
 3-octyl-5,5-diphenylimidazolidine-2,4-dione, C23H28N2O2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1425
_journal_page_last               1427
_journal_paper_doi               10.1515/ncrs-2020-0347
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C23 H28 N2 O2'
_chemical_formula_sum            'C23 H28 N2 O2'
_chemical_formula_weight         364.47
_chemical_name_systematic
;
3-octyl-5,5-diphenylimidazolidine-2,4-dione
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.713(2)
_cell_length_b                   15.689(3)
_cell_length_c                   24.485(5)
_cell_measurement_reflns_used    9175
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.6320
_cell_measurement_theta_min      2.4478
_cell_volume                     4115.3(14)
_computing_cell_refinement       '<i>SAINT</i> [1]'
_computing_data_collection       '<i>APEX3</i> [1]'
_computing_data_reduction        '<i>SAINT</i> [1]'
_computing_molecular_graphics    '<i>DIAMOND</i> [4]'
_computing_publication_material  '<i>SHELXTL</i> [1]'
_computing_structure_refinement  '<i>SHELXL-2018/1</i> [3]'
_computing_structure_solution    '<i>SHELXT</i> [2]'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37198
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         28.834
_diffrn_reflns_theta_min         1.663
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> [5]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.173
_exptl_transmission_factor_max   0.928
_exptl_transmission_factor_min   0.808
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5321
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0901P)^2^+1.1449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1734
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3818
_reflns_number_total             5321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0347_suppl.cif
_cod_data_source_block           JTM1029_0m_a
_cod_original_cell_volume        4115.2(14)
_cod_database_code               8105484
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.987