<i>N</i>-Benzoyl-<i>N</i>-(1,4-dioxonaphthalen-2-yl)benzamide
Brandy, Yakini; Butcher, Ray J.; Bakare, Oladapo; Acta Crystallographica Section E 68 (2012) o2379–; doi:10.1107/S1600536812030231

data_2235891
_publ_section_title
;
 <i>N</i>-Benzoyl-<i>N</i>-(1,4-dioxonaphthalen-2-yl)benzamide
;
_journal_coeditor_code           JJ2146
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2379
_journal_paper_doi               10.1107/S1600536812030231
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H15 N O4'
_chemical_formula_moiety         'C24 H15 N O4'
_chemical_formula_sum            'C24 H15 N O4'
_chemical_formula_weight         381.37
_chemical_name_common
;
2-[Bis(benzoyl)amino]-1,4-naphthoquinone
;
_chemical_name_systematic
;
<i>N</i>-Benzoyl-<i>N</i>-(1,4-dioxonaphthalen-2-yl)benzamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.735(7)
_cell_angle_beta                 98.213(9)
_cell_angle_gamma                108.187(9)
_cell_formula_units_Z            4
_cell_length_a                   9.8704(11)
_cell_length_b                   12.6776(11)
_cell_length_c                   15.6472(14)
_cell_measurement_reflns_used    3142
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      34.9014
_cell_measurement_theta_min      3.0301
_cell_volume                     1837.7(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis PRO (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      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26547
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         35.23
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         26547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0696
_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^)+(0.1412P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2017
_refine_ls_wR_factor_ref         0.2205
_reflns_number_gt                17970
_reflns_number_total             26547
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2146.cif
_cod_data_source_block           I
_cod_original_cell_volume        1837.6(3)
_cod_database_code               2235891
_cod_database_fobs_code          2235891