<i>N</i>-(4-Aminopyrimidin-5-yl)-4-methyl-<i>N</i>-(4-methylphenylsulfonyl)benzenesulfonamide
Taher, Abu; Smith, Vincent J.; Acta Crystallographica Section E 68 (2012) o3362–; doi:10.1107/S1600536812046442

data_2236905
_publ_section_title
;
 <i>N</i>-(4-Aminopyrimidin-5-yl)-4-methyl-<i>N</i>-(4-methylphenylsulfonyl)benzenesulfonamide
;
_journal_coeditor_code           HG5262
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3362
_journal_paper_doi               10.1107/S1600536812046442
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H18 N4 O4 S2'
_chemical_formula_moiety         'C18 H18 N4 O4 S2'
_chemical_formula_sum            'C18 H18 N4 O4 S2'
_chemical_formula_weight         418.48
_chemical_melting_point          211
_chemical_name_systematic
;
<i>N</i>-(4-Aminopyrimidin-5-yl)-4-methyl-<i>N</i>-(4-
methylphenylsulfonyl)benzenesulfonamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 103.852(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.559(9)
_cell_length_b                   6.9044(18)
_cell_length_c                   15.524(4)
_cell_measurement_reflns_used    2317
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.30
_cell_volume                     3804.6(17)
_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; Atwood & Barbour, 2003)'
_computing_publication_material
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11288
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.9693
_exptl_absorpt_correction_T_min  0.9619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.576
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.5062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                3156
_reflns_number_total             4459
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5262.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236905
_cod_database_fobs_code          2236905