2-Chloro-<i>N</i>-(2-chlorobenzoyl)-<i>N</i>-(2-ethyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzamide
Bakare, Oladapo; Thompson, Candice; Brandy, Yakini; Butcher, Ray J.; Acta Crystallographica Section E 70 (2014) o503–o504; doi:10.1107/S1600536814006035

data_2239238
_publ_section_title
;
 2-Chloro-<i>N</i>-(2-chlorobenzoyl)-<i>N</i>-(2-ethyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzamide
;
_journal_coeditor_code           BT6969
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o503
_journal_page_last               o504
_journal_paper_doi               10.1107/S1600536814006035
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C24 H17 Cl2 N3 O3'
_chemical_formula_moiety         'C24 H17 Cl2 N3 O3'
_chemical_formula_sum            'C24 H17 Cl2 N3 O3'
_chemical_formula_weight         466.31
_chemical_name_systematic
2-Chloro-<i>N</i>-(2-chlorobenzoyl)-<i>N</i>-(2-ethyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzamide
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2597(6)
_cell_length_b                   13.5463(4)
_cell_length_c                   18.9683(7)
_cell_measurement_reflns_used    4113
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.5072
_cell_measurement_theta_min      4.5568
_cell_volume                     4434.9(3)
_computing_cell_refinement
;
CrysAlis RED (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis CCD (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2012)
;
_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      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_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  0.1228
_diffrn_reflns_av_sigmaI/netI    0.2600
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32371
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         4.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.771
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.771
_refine_ls_R_factor_all          0.2096
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0239P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                2351
_reflns_number_total             7466
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6969sup1.cif
_cod_data_source_block           I
_cod_database_code               2239238
_cod_database_fobs_code          2239238