3-Amino-5,5-diphenylimidazolidine-2,4-dione
Mague, Joel T.; Abdel-Aziz, Alaa A.-M.; El-Azab, Adel S.; Acta Crystallographica Section E 70 (2014) o262–o263; doi:10.1107/S1600536814002487

data_2239428
_publ_section_title
;
 3-Amino-5,5-diphenylimidazolidine-2,4-dione
;
_journal_coeditor_code           SJ5389
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o262
_journal_page_last               o263
_journal_paper_doi               10.1107/S1600536814002487
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H13 N3 O2'
_chemical_formula_moiety         'C15 H13 N3 O2'
_chemical_formula_sum            'C15 H13 N3 O2'
_chemical_formula_weight         267.28
_chemical_name_systematic
;
3-Amino-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'
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.781(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1565(7)
_cell_length_b                   6.1651(2)
_cell_length_c                   20.3250(7)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.1998
_cell_measurement_theta_min      2.8976
_cell_volume                     2502.47(15)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2012)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2012)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2012)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32772
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         68.405
_diffrn_reflns_theta_min         2.898
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2012)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0210P)^2^+2.7033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                3185
_reflns_number_total             4560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5389sup1.cif
_cod_data_source_block           I
_cod_database_code               2239428
_cod_database_fobs_code          2239428
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.959
_shelx_hkl_checksum              13769
_shelx_res_checksum              77105
_shelxl_version_number           2.013