Crystal structure of 4-bromo-<i>N</i>-(propylcarbamoyl)benzenesulfonamide
Bookwala, Mustafa; Patel, Saloni; Flaherty, Patrick T.; Wildfong, Peter L. D.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022003723

data_2244070
_publ_section_title
;
 Crystal structure of 4-bromo-<i>N</i>-(propylcarbamoyl)benzenesulfonamide
;
_journal_coeditor_code           MW2187
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022003723
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C10 H13 Br N2 O3 S'
_chemical_formula_moiety         'C10 H13 Br N2 O3 S'
_chemical_formula_sum            'C10 H13 Br N2 O3 S'
_chemical_formula_weight         321.19
_chemical_melting_point          411
_chemical_name_common            Bromopropamide
_chemical_name_systematic
;
4-Bromo-<i>N</i>-(propylcarbamoyl)benzenesulfonamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 116.211(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.0939(12)
_cell_length_b                   9.2520(6)
_cell_length_c                   15.0283(10)
_cell_measurement_reflns_used    2918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.173
_cell_measurement_theta_min      2.152
_cell_volume                     2631.4(3)
_computing_cell_refinement
;
SMART and SAINT (Bruker, 1998)
;
_computing_data_collection
;
SMART and SAINT (Bruker, 1998)
;
_computing_data_reduction
;
SMART and SAINT (Bruker, 1998)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2014)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\f and \w Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15567
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.173
_diffrn_reflns_theta_min         2.152
_diffrn_source                   'Fine-focus Sealed Tube'
_exptl_absorpt_coefficient_mu    3.281
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       'Rectangular Plate'
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.7765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                1776
_reflns_number_total             2918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2187sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2244070
_shelx_estimated_absorpt_t_min   0.494
_shelx_estimated_absorpt_t_max   0.853
_shelx_hkl_checksum              29193
_shelx_res_checksum              18887
_cod_database_fobs_code 2244070