Crystal structure of 3-chloro-<i>N</i>-(2-nitrophenyl)benzamide
Moreno-Fuquen, Rodolfo; Azcárate, Alexis; Kennedy, Alan R.; Acta Crystallographica Section E 71 (2015) o674–; doi:10.1107/S2056989015014620

data_2241024
_publ_section_title
;
 Crystal structure of 3-chloro-<i>N</i>-(2-nitrophenyl)benzamide
;
_journal_coeditor_code           HB7476
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o674
_journal_paper_doi               10.1107/S2056989015014620
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H9 Cl N2 O3'
_chemical_formula_moiety         'C13 H9 Cl N2 O3'
_chemical_formula_sum            'C13 H9 Cl N2 O3'
_chemical_formula_weight         276.67
_chemical_melting_point          399.0(10)
_chemical_name_common            3-chloro-N-(2-nitrophenyl)benzamide
_chemical_name_systematic
;
3-Chloro-<i>N</i>-(2-nitrophenyl)benzamide
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 105.475(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6300(9)
_cell_length_b                   14.1462(12)
_cell_length_c                   6.7797(6)
_cell_measurement_reflns_used    10366
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      3.33
_cell_volume                     1167.39(17)
_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
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.921
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10366
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         3.331
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         10367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0657P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                7015
_reflns_number_total             10366
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
_cod_database_code               2241024
_cod_database_fobs_code          2241024
_shelx_hkl_checksum              91456
_shelx_res_checksum              7221