2-Anilino-3-(2-hydroxyphenyl)quinazolin-4(3<i>H</i>)-one–triphenylphosphine oxide (1/1)
Wang, Hong-Ling; Chen, Xiao-Bao; Yang, Xu-Hong; Pan, Dong-Feng; Ma, Jun-Kai; Acta Crystallographica Section E 66 (2010) o2522–; doi:10.1107/S1600536810035324

data_2227230
_publ_section_title
;
 2-Anilino-3-(2-hydroxyphenyl)quinazolin-4(3<i>H</i>)-one--triphenylphosphine
 oxide (1/1)
;
_journal_coeditor_code           BT5345
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2522
_journal_paper_doi               10.1107/S1600536810035324
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H15 N3 O2, C18 H15 O P'
_chemical_formula_moiety         'C20 H15 N3 O2, C18 H15 O P'
_chemical_formula_sum            'C38 H30 N3 O3 P'
_chemical_formula_weight         607.62
_chemical_name_systematic
;
2-Anilino-3-(2-hydroxyphenyl)quinazolin-4(3<i>H</i>)-one--
triphenylphosphine oxide (1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 117.7710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9139(3)
_cell_length_b                   10.3201(2)
_cell_length_c                   18.2145(3)
_cell_measurement_reflns_used    5201
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.32
_cell_volume                     3145.83(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38085
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                5767
_reflns_number_total             7826
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5345.cif
_cod_data_source_block           I
_cod_original_cell_volume        3145.83(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227230
_cod_database_fobs_code          2227230