3,3'-Bis(4-chlorophenyl)-2,2'-(<i>m</i>-phenylenedioxy)diquinazolin-4(3<i>H</i>)-one
Yang, Hai-Zhou; Gao, Hai-Tao; Yang, Xu-Hong; Acta Crystallographica Section E 65 (2009) o59–o60; doi:10.1107/S1600536808040567

data_2220400
_publ_section_title
3,3'-Bis(4-chlorophenyl)-2,2'-(<i>m</i>-phenylenedioxy)diquinazolin-4(3<i>H</i>)-one
_journal_coeditor_code           AT2685
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o59
_journal_page_last               o60
_journal_paper_doi               10.1107/S1600536808040567
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C34 H20 Cl2 N4 O4'
_chemical_formula_moiety         'C34 H20 Cl2 N4 O4'
_chemical_formula_sum            'C34 H20 Cl2 N4 O4'
_chemical_formula_weight         619.44
_chemical_name_systematic
;
3,3'-Bis(4-chlorophenyl)-2,2'-(<i>m</i>-phenylenedioxy)diquinazolin-
4(3<i>H</i>)-one
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.7440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.043(2)
_cell_length_b                   11.3563(8)
_cell_length_c                   21.5497(16)
_cell_measurement_reflns_used    1972
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.80
_cell_measurement_theta_min      2.25
_cell_volume                     5772.3(7)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22711
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0658
_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^)+(0.0656P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                3432
_reflns_number_total             6251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2685.cif
_cod_data_source_block           I
_cod_original_cell_volume        5772.2(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220400
_cod_database_fobs_code          2220400