The crystal structure of 2,5,5-triphenyl-3,5-dihydro-4H-imidazol-4-one, C21H16N2O
Wang, De-Xing; Cao, Peng; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 555–556; doi:10.1515/ncrs-2022-0082

data_8105748
_publ_section_title
;
 The crystal structure of 2,5,5-triphenyl-3,5-dihydro-4H-imidazol-4-one,
 C21H16N2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              555
_journal_page_last               556
_journal_paper_doi               10.1515/ncrs-2022-0082
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C21 H16 N2 O'
_chemical_formula_sum            'C21 H16 N2 O'
_chemical_formula_weight         312.36
_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
_cell_angle_alpha                90
_cell_angle_beta                 99.337(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8987(3)
_cell_length_b                   15.0321(5)
_cell_length_c                   8.1727(2)
_cell_measurement_reflns_used    3159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.4100
_cell_measurement_theta_min      4.3440
_cell_volume                     1684.87(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019) [1]'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019) [1]'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019) [1]'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009) [2]'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009) [2]'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015) [3]'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018) [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3031
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w   -111.00 -84.00   1.00   13.60    --  -40.80 -57.00  90.00   27
  2  \w    -65.00  31.00   1.00   13.60    --  -40.80  38.00-120.00   96
  3  \w    -62.00  -3.00   1.00   13.60    --  -40.80 125.00 -60.00   59
  4  \w    -57.00 -30.00   1.00   13.60    --  -40.80 -57.00  90.00   27
  5  \w     88.00 121.00   1.00   13.60    --   40.80-169.00  41.00   33
  6  \w     97.00 174.00   1.00   54.38    --  105.27  45.00-180.00   77
  7  \w     33.00  80.00   1.00   54.38    --  105.27-125.00  30.00   47
  8  \w     53.00 109.00   1.00   54.38    --  105.27 -95.00-120.00   56
  9  \w     73.00 149.00   1.00   54.38    --  105.27  77.00 -60.00   76
 10  \w     48.00 108.00   1.00   54.38    --  105.27-125.00-180.00   60
 11  \w    122.00 170.00   1.00   54.38    --  105.27 125.00-150.00   48
 12  \w     30.00 104.00   1.00   54.38    --  105.27 -30.00-180.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0869343000
_diffrn_orient_matrix_UB_12      -0.0636520000
_diffrn_orient_matrix_UB_13      -0.0472913000
_diffrn_orient_matrix_UB_21      0.0711726000
_diffrn_orient_matrix_UB_22      -0.0778817000
_diffrn_orient_matrix_UB_23      -0.0074964000
_diffrn_orient_matrix_UB_31      -0.0004842000
_diffrn_orient_matrix_UB_32      -0.0194609000
_diffrn_orient_matrix_UB_33      0.1849678000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6667
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.758
_diffrn_reflns_theta_min         3.222
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.088
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0558P)^2^+0.1773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2638
_reflns_number_total             3234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0082_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105748
_chemical_oxdiff_usercomment     'C H N'
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.878
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), N2(H2)
;
_shelx_res_checksum              23977
_shelx_hkl_checksum              39373
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.357
_oxdiff_exptl_absorpt_empirical_full_min 0.752