<i>N</i>-(3-Bromo-1,4-dioxo-1,4-dihydro-2-naphthyl)-4-fluoro-<i>N</i>-(4-fluorobenzoyl)benzamide
Akinboye, Emmanuel S.; Butcher, Ray J.; Wright, Dwayne A.; Brandy, Yakini; Bakare, Oladapo; Acta Crystallographica Section E 65 (2009) o277–; doi:10.1107/S1600536809000117

data_2220710
_publ_section_title
<i>N</i>-(3-Bromo-1,4-dioxo-1,4-dihydro-2-naphthyl)-4-fluoro-<i>N</i>-(4-fluorobenzoyl)benzamide
_journal_coeditor_code           BQ2117
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o277
_journal_paper_doi               10.1107/S1600536809000117
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C24 H12 Br F2 N O4'
_chemical_formula_moiety         'C24 H12 Br F2 N O4'
_chemical_formula_sum            'C24 H12 Br F2 N O4'
_chemical_formula_weight         496.26
_chemical_name_systematic
;
<i>N</i>-(3-Bromo-1,4-dioxo-1,4-dihydro-2-naphthyl)-4-fluoro-<i>N</i>-
(4-fluorobenzoyl)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                 98.407(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5931(3)
_cell_length_b                   6.64710(10)
_cell_length_c                   20.6324(4)
_cell_measurement_reflns_used    5844
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      73.3771
_cell_measurement_theta_min      3.9842
_cell_volume                     1979.87(6)
_computing_cell_refinement       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_collection       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction        '<i>CrysAlisPro</i> (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 0.979
_diffrn_measured_fraction_theta_max 0.951
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7835
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.57
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.303
_exptl_absorpt_correction_T_max  0.348
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.291
_refine_diff_density_min         -0.508
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0639P)^2^+6.5199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                3362
_reflns_number_total             3802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2117.cif
_cod_data_source_block           I
_cod_original_cell_volume        1979.88(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220710
_cod_database_fobs_code          2220710