4-Bromo-<i>N</i>-(2-nitrophenyl)benzamide
Moreno-Fuquen, Rodolfo; Azcárate, Alexis; Kennedy, Alan R.; Acta Crystallographica Section E 70 (2014) o344–; doi:10.1107/S1600536814003298

data_2239389
_publ_section_title
;
 4-Bromo-<i>N</i>-(2-nitrophenyl)benzamide
;
_journal_coeditor_code           GG2134
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o344
_journal_paper_doi               10.1107/S1600536814003298
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C13 H9 Br N2 O3'
_chemical_formula_moiety         'C13 H9 Br N2 O3'
_chemical_formula_sum            'C13 H9 Br N2 O3'
_chemical_formula_weight         321.13
_chemical_melting_point          423.0(10)
_chemical_name_common
;
4-Bromo-<i>N</i>-(2-nitrophenyl)benzamide
;
_chemical_name_systematic
;
4-Bromo-<i>N</i>-(2-nitrophenyl)-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                81.875(8)
_cell_angle_beta                 88.386(7)
_cell_angle_gamma                85.460(8)
_cell_formula_units_Z            4
_cell_length_a                   3.8338(4)
_cell_length_b                   12.6784(13)
_cell_length_c                   24.918(2)
_cell_measurement_reflns_used    4010
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.995
_cell_measurement_theta_min      3.143
_cell_volume                     1195.1(2)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       '\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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9979
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.445
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2010; analytical numeric absorption
correction using a multi-faceted crystal model (Clark & Reid, 1995)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.771
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         9979
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+3.1562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                7814
_reflns_number_total             9979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2134sup1.cif
_cod_data_source_block           I
_cod_database_code               2239389
_cod_database_fobs_code          2239389