Crystal structure of 2-nitro-<i>N</i>-(2-nitrophenyl)benzamide
Moreno-Fuquen, Rodolfo; Azcárate, Alexis; Kennedy, Alan R.; Acta Crystallographica Section E 71 (2015) o389–o390; doi:10.1107/S2056989015008695

data_2240585
_publ_section_title
;
 Crystal structure of 2-nitro-<i>N</i>-(2-nitrophenyl)benzamide
;
_journal_coeditor_code           HB7415
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o389
_journal_page_last               o390
_journal_paper_doi               10.1107/S2056989015008695
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H9 N3 O5'
_chemical_formula_moiety         'C13 H9 N3 O5'
_chemical_formula_sum            'C13 H9 N3 O5'
_chemical_formula_weight         287.23
_chemical_melting_point          431.0(10)
_chemical_name_systematic
;
2-Nitro-<i>N</i>-(2-nitrophenyl)benzamide
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7564(2)
_cell_length_b                   12.1142(4)
_cell_length_c                   12.9355(4)
_cell_measurement_reflns_used    2546
_cell_measurement_temperature    123
_cell_measurement_theta_max      72.7747
_cell_measurement_theta_min      4.9976
_cell_volume                     1215.45(6)
_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
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4952
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         72.92
_diffrn_reflns_theta_min         6.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0496P)^2^+0.2131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                2259
_reflns_number_total             2367
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7415sup1.cif
_cod_data_source_block           I
_cod_database_code               2240585
_cod_database_fobs_code          2240585
_shelx_hkl_checksum              63005
_shelx_res_checksum              53665