Crystal structures of isomeric 4-bromo-N-[(2-nitrophenyl)sulfonyl]benzamide and 4-bromo-N-[(4-nitrophenyl)sulfonyl]benzamide
Naveen, S.; Sudha, A. G.; Suresha, E.; Lokanath, N. K.; Suchetan, P. A.; Abdoh, M.; Acta Crystallographica Section E Crystallographic Communications 73 (2017) 314–; doi:10.1107/S2056989017001578

data_2020831
_publ_section_title
;
 Crystal structures of isomeric
 4-bromo-N-[(2-nitrophenyl)sulfonyl]benzamide and
 4-bromo-N-[(4-nitrophenyl)sulfonyl]benzamide
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              314
_journal_paper_doi               10.1107/S2056989017001578
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C13 H9 Br N2 O5 S'
_chemical_formula_moiety         'C13 H9 Br N2 O5 S'
_chemical_formula_sum            'C13 H9 Br N2 O5 S'
_chemical_formula_weight         385.19
_chemical_melting_point          498
_chemical_name_systematic
;
4-Bromo-<i>N</i>-[(4-nitrophenyl)sulfonyl]benzamide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.6085(4)
_cell_length_b                   10.3246(5)
_cell_length_c                   27.7296(13)
_cell_measurement_reflns_used    195
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.4
_cell_measurement_theta_min      3.2
_cell_volume                     2750.9(2)
_computing_cell_refinement
;
APEX2 and SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus and XPREP (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12896
_diffrn_reflns_theta_full        64.442
_diffrn_reflns_theta_max         64.442
_diffrn_reflns_theta_min         3.187
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 1
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    5.761
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.098
_refine_diff_density_min         -1.686
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+3.3998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                2221
_reflns_number_total             2256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7646sup1.cif
_cod_data_source_block           II
_cod_database_code               2020831
_cod_database_fobs_code          2020831
_shelx_estimated_absorpt_t_min   0.364
_shelx_estimated_absorpt_t_max   0.656
_shelx_hkl_checksum              50888
_shelx_res_checksum              68019