2,2'-Bis(4-fluoroanilino)-3,3'-(3,6-dioxaoctane-1,8-diyl)diquinazolin-4(3<i>H</i>)-one
Wang, Xiang; Ma, Zuan; Chen, Yu-Lu; Acta Crystallographica Section E 65 (2009) o53–; doi:10.1107/S1600536808040841

data_2220398
_publ_section_title
2,2'-Bis(4-fluoroanilino)-3,3'-(3,6-dioxaoctane-1,8-diyl)diquinazolin-4(3<i>H</i>)-one
_journal_coeditor_code           AT2676
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o53
_journal_paper_doi               10.1107/S1600536808040841
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C34 H30 F2 N6 O4'
_chemical_formula_moiety         'C34 H30 F2 N6 O4'
_chemical_formula_sum            'C34 H30 F2 N6 O4'
_chemical_formula_weight         624.64
_chemical_melting_point          415
_chemical_name_systematic
;
2,2'-Bis(4-fluoroanilino)-3,3'-(3,6-dioxaoctane-1,8-
diyl)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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.923(3)
_cell_length_b                   12.509(3)
_cell_length_c                   18.726(4)
_cell_measurement_reflns_used    3566
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.20
_cell_volume                     3236.5(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 4K 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  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2834
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.155
_refine_ls_extinction_coef       0.0028(9)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0807P)^2^+0.8957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                2263
_reflns_number_total             2834
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2676.cif
_cod_data_source_block           I
_cod_original_cell_volume        3236.6(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C34 H30 F2 N6 O4 '
_cod_database_code               2220398
_cod_database_fobs_code          2220398