2,5-Dimethoxy-<i>N</i>-phenylbenzenesulfonamide
Shakuntala, K.; Kumari, Vijaya; Lokanath, N. K.; Naveen, S.; Suchetan, P. A.; IUCrData 2 (2017) x170311–; doi:10.1107/S241431461700311X

data_1545384
_publ_section_title
;
 2,5-Dimethoxy-<i>N</i>-phenylbenzenesulfonamide
;
_journal_coeditor_code           HB4126
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170311
_journal_paper_doi               10.1107/S241431461700311X
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C14 H15 N O4 S'
_chemical_formula_moiety         'C14 H15 N O4 S'
_chemical_formula_sum            'C14 H15 N O4 S'
_chemical_formula_weight         293.33
_chemical_melting_point          439
_chemical_name_systematic
;
2,5-Dimethoxy-<i>N</i>-phenylbenzenesulfonamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 117.064(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4328(12)
_cell_length_b                   14.3157(15)
_cell_length_c                   10.4869(12)
_cell_measurement_reflns_used    143
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.5
_cell_measurement_theta_min      7.8
_cell_volume                     1394.7(3)
_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
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0646
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10083
_diffrn_reflns_theta_full        64.537
_diffrn_reflns_theta_max         64.537
_diffrn_reflns_theta_min         7.799
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 1
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.187
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       Prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.332
_refine_ls_extinction_coef       0.0106(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0666
_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^)+(0.1364P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                1943
_reflns_number_total             2305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4126sup1.cif
_cod_data_source_block           I
_cod_database_code               1545384
_cod_database_fobs_code          1545384
_shelx_estimated_absorpt_t_min   0.579
_shelx_estimated_absorpt_t_max   0.707
_shelx_hkl_checksum              71219
_shelx_res_checksum              26205