Crystal structures of 4-methoxy-<i>N</i>-(4-methylphenyl)benzenesulfonamide and <i>N</i>-(4-fluorophenyl)-4-methoxybenzenesulfonamide
Rodrigues, Vinola Z.; Preema, C. P.; Naveen, S.; Lokanath, N. K.; Suchetan, P. A.; Acta Crystallographica Section E 71 (2015) 1388–1391; doi:10.1107/S2056989015019787

data_2241213
_publ_section_title
;
 Crystal structures of
 4-methoxy-<i>N</i>-(4-methylphenyl)benzenesulfonamide and
 <i>N</i>-(4-fluorophenyl)-4-methoxybenzenesulfonamide
;
_journal_coeditor_code           CV5497
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1388
_journal_page_last               1391
_journal_paper_doi               10.1107/S2056989015019787
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H12 F N O3 S'
_chemical_formula_moiety         'C13 H12 F N O3 S'
_chemical_formula_sum            'C13 H12 F N O3 S'
_chemical_formula_weight         281.30
_chemical_name_systematic
;
<i>N</i>-(4-Fluorophenyl)-4-methoxybenzenesulfonamide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2188(13)
_cell_length_b                   12.1199(8)
_cell_length_c                   5.1770(3)
_cell_measurement_reflns_used    143
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.1
_cell_measurement_theta_min      4.3
_cell_volume                     1268.62(14)
_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
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5438
_diffrn_reflns_theta_full        64.05
_diffrn_reflns_theta_max         64.05
_diffrn_reflns_theta_min         4.25
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  0.5
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.347
_refine_ls_abs_structure_details
;
Flack (1983), 973 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1830
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                1784
_reflns_number_total             1830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5497sup1.cif
_cod_data_source_block           II
_cod_database_code               2241213
_cod_database_fobs_code          2241213