4-(3-Methylanilino)pyridine-3-sulfonamide
Gu-Ping Tang; Jian-Ming Gu; Acta Crystallographica Section E 61 (2005) o3140–o3141; doi:10.1107/S1600536805027388

data_2207035
_publ_section_title
;
 4-(3-Methylanilino)pyridine-3-sulfonamide
;
_journal_coeditor_code           OB6579
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3140
_journal_page_last               o3141
_journal_paper_doi               10.1107/S1600536805027388
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H13 N3 O2 S'
_chemical_formula_moiety         'C12 H13 N3 O2 S'
_chemical_formula_sum            'C12 H13 N3 O2 S'
_chemical_formula_weight         263.31
_chemical_name_systematic
;
4-(3-Methylanilino)pyridine-3-sulfonamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.640(11)
_cell_angle_beta                 102.57(2)
_cell_angle_gamma                102.911(12)
_cell_formula_units_Z            2
_cell_length_a                   6.714(3)
_cell_length_b                   8.630(4)
_cell_length_c                   11.403(4)
_cell_measurement_reflns_used    5401
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     614.7(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4455
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2055
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/[0.004Fo^2^ + 4\s(Fo^2^) + 0.5]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                2055
_reflns_number_total             2766
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6579.cif
_cod_data_source_block           I
_cod_original_cell_volume        614.7(4)
_cod_database_code               2207035