<i>N</i>,<i>N</i>'-[1,3-Phenylenebis(methylene)]di-<i>p</i>-toluenesulfonamide
Ejaz; Khan, Islam Ullah; Harrison, William T. A.; Anjum, Rukhsana; Acta Crystallographica Section E 68 (2012) o950–; doi:10.1107/S1600536812007222

data_2234408
_publ_section_title
;
 <i>N</i>,<i>N</i>'-[1,3-Phenylenebis(methylene)]di-<i>p</i>-toluenesulfonamide
;
_journal_coeditor_code           SU2379
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o950
_journal_paper_doi               10.1107/S1600536812007222
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H24 N2 O4 S2'
_chemical_formula_moiety         'C22 H24 N2 O4 S2'
_chemical_formula_sum            'C22 H24 N2 O4 S2'
_chemical_formula_weight         444.55
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-[1,3-Phenylenebis(methylene)]di-<i>p</i>-toluenesulfonamide
;
_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           SHELXL97
_cell_angle_alpha                87.5540(10)
_cell_angle_beta                 86.1510(10)
_cell_angle_gamma                70.8950(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7562(3)
_cell_length_b                   8.7905(3)
_cell_length_c                   17.1479(5)
_cell_measurement_reflns_used    6272
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.70
_cell_volume                     1102.00(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19493
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0628P)^2^+1.4755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                3937
_reflns_number_total             5417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2379.cif
_cod_data_source_block           I
_cod_database_code               2234408
_cod_database_fobs_code          2234408