<i>N</i>-(3-Bromo-1,4-dioxo-1,4-dihydro-2-naphthyl)-2-chloro-<i>N</i>-(2-chlorobenzoyl)benzamide
Akinboye, Emmanuel S.; Butcher, Ray J.; Brandy, Yakini; Adesiyun, Tolulope A.; Bakare, Oladapo; Acta Crystallographica Section E 65 (2009) o24–; doi:10.1107/S1600536808039214

data_2220418
_publ_section_title
<i>N</i>-(3-Bromo-1,4-dioxo-1,4-dihydro-2-naphthyl)-2-chloro-<i>N</i>-(2-chlorobenzoyl)benzamide
_journal_coeditor_code           BQ2099
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o24
_journal_paper_doi               10.1107/S1600536808039214
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C24 H12 Br Cl2 N O4'
_chemical_formula_moiety         'C24 H12 Br Cl2 N O4'
_chemical_formula_sum            'C24 H12 Br Cl2 N O4'
_chemical_formula_weight         529.16
_chemical_name_systematic
;
<i>N</i>-(3-Bromo-1,4-dioxo-1,4-dihydro-2-naphthyl)-2-chloro-N-(2-
chlorobenzoyl)benzamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.272(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8590(3)
_cell_length_b                   7.81260(10)
_cell_length_c                   21.9574(4)
_cell_measurement_reflns_used    6385
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      34.7465
_cell_measurement_theta_min      4.5095
_cell_volume                     2117.53(7)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_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 0.972
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27164
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.84
_diffrn_reflns_theta_min         4.52
_exptl_absorpt_coefficient_mu    2.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.030
_refine_diff_density_min         -0.696
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         8407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0618P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                4388
_reflns_number_total             8407
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2099.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220418
_cod_database_fobs_code          2220418