5-Imino-3,4-diphenyl-1<i>H</i>-pyrrol-2-one
Bulatov, Evgeny; Chulkova, Tatiana; Haukka, Matti; Acta Crystallographica Section E 70 (2014) o162–; doi:10.1107/S1600536814001032

data_2238979
_publ_section_title
;
 5-Imino-3,4-diphenyl-1<i>H</i>-pyrrol-2-one
;
_journal_coeditor_code           JJ2181
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o162
_journal_paper_doi               10.1107/S1600536814001032
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H12 N2 O'
_chemical_formula_moiety         'C16 H12 N2 O'
_chemical_formula_sum            'C16 H12 N2 O'
_chemical_formula_weight         248.28
_chemical_name_systematic
;
5-Imino-3,4-diphenyl-1<i>H</i>-pyrrol-2-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yac'
_symmetry_space_group_name_H-M   'C 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.850(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.687(3)
_cell_length_b                   6.3064(10)
_cell_length_c                   20.611(3)
_cell_measurement_reflns_used    1492
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.55
_cell_measurement_theta_min      3.08
_cell_volume                     2535.0(7)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2010)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2010)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008<i>a</i>)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008<i>a</i>) and <i>SHELXLE</i>
(H\"ubschle <i>et al.</i>, 2011)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>a</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KappaAPEXII'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       20
_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            8351
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9940
_exptl_absorpt_correction_T_min  0.9899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>b</i>)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.1005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                1360
_reflns_number_total             2178
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2181sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2534.8(7)
_cod_original_sg_symbol_Hall     '-C 2ybc'
_cod_original_sg_symbol_H-M      'C 2/n'
_cod_database_code               2238979
_cod_database_fobs_code          2238979