2-[2-(2-Anilino-4-oxo-3,4-dihydroquinazolin-3-yl)phenoxy]-3-phenylquinazolin-4(3<i>H</i>)-one methanol hemisolvate
Gao, Tao; Chen, Xiao-Bao; Yang, Xu-Hong; Wang, Xiang; Acta Crystallographica Section E 66 (2010) o2075–o2076; doi:10.1107/S1600536810028011

data_2226768
_publ_section_title
;
 2-[2-(2-Anilino-4-oxo-3,4-dihydroquinazolin-3-yl)phenoxy]-3-phenylquinazolin-4(3<i>H</i>)-one
 methanol hemisolvate
;
_journal_coeditor_code           BQ2224
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2075
_journal_page_last               o2076
_journal_paper_doi               10.1107/S1600536810028011
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C34 H23 N5 O3, 0.5C H4 O'
_chemical_formula_moiety         'C34 H23 N5 O3, 0.5(C H4 O)'
_chemical_formula_sum            'C34.5 H25 N5 O3.5'
_chemical_formula_weight         565.60
_chemical_name_systematic
;
2-[2-(2-Anilino-4-oxo-3,4-dihydroquinazolin-3-yl)phenoxy]-3-
phenylquinazolin-4(3<i>H</i>)-one methanol hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000
_cell_angle_beta                 110.3820(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   24.268(2)
_cell_length_b                   16.5049(14)
_cell_length_c                   15.2929(12)
_cell_measurement_reflns_used    3884
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      23.64
_cell_measurement_theta_min      2.47
_cell_volume                     5741.9(8)
_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      292(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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16455
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_correction_T_min  0.9627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1434P)^2^+2.1314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2282
_reflns_number_gt                3943
_reflns_number_total             5631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2224.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226768
_cod_database_fobs_code          2226768