Structural Comparison of Three N-(4-Methoxyphenyl)-Nitrobenzenesulfonamide Derivatives
Oblazny, Mark; Hamaker, Christhoper G.; Crystals 15 (2025) 673–; doi:10.3390/cryst15080673

data_1575323
_publ_section_title
;
 Structural Comparison of Three
 N-(4-Methoxyphenyl)-Nitrobenzenesulfonamide Derivatives
;
_journal_issue                   8
_journal_name_full               Crystals
_journal_page_first              673
_journal_paper_doi               10.3390/cryst15080673
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C13 H12 N2 O5 S'
_chemical_formula_sum            'C13 H12 N2 O5 S'
_chemical_formula_weight         308.31
_chemical_name_common
'MO1-05D from Acetone/heptane   all-para-O2NC6H4SO2NHC6H4OMe'
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.420(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1710(4)
_cell_length_b                   12.9028(10)
_cell_length_c                   19.7324(15)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.1112
_cell_measurement_theta_min      3.1576
_cell_volume                     1312.64(18)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17546
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.375
_diffrn_reflns_theta_min         2.070
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       'cut prism'
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 1317 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2672
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0340P)^2^+3.4179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                2666
_reflns_number_total             2672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            A_cgh0124_final.cif
_cod_data_source_block           cgh0124
_cod_database_code               1575323
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              90347
_shelx_hkl_checksum              6257