<i>N</i>-(2-Aminopyridin-3-yl)-4-methyl-<i>N</i>-(4-methylphenylsulfonyl)benzenesulfonamide
Taher, Abu; Smith, Vincent J.; Acta Crystallographica Section E 68 (2012) o1136–; doi:10.1107/S1600536812010872

data_2234423
_publ_section_title
;
 <i>N</i>-(2-Aminopyridin-3-yl)-4-methyl-<i>N</i>-(4-methylphenylsulfonyl)benzenesulfonamide
;
_journal_coeditor_code           TK5064
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1136
_journal_paper_doi               10.1107/S1600536812010872
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H19 N3 O4 S2'
_chemical_formula_moiety         'C19 H19 N3 O4 S2'
_chemical_formula_sum            'C19 H19 N3 O4 S2'
_chemical_formula_weight         417.49
_chemical_name_systematic
;
<i>N</i>-(2-Aminopyridin-3-yl)-4-methyl-<i>N</i>-(4-
methylphenylsulfonyl)benzenesulfonamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.324(2)
_cell_angle_beta                 90.109(2)
_cell_angle_gamma                98.097(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6343(15)
_cell_length_b                   9.6486(17)
_cell_length_c                   12.701(2)
_cell_measurement_reflns_used    8939
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      2.29
_cell_volume                     974.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'X-SEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11658
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.9278
_exptl_absorpt_correction_T_min  0.9278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0443P)^2^+0.5018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                4381
_reflns_number_total             4644
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5064.cif
_cod_data_source_block           I
_cod_database_code               2234423
_cod_database_fobs_code          2234423