<i>N</i>,<i>N</i>'-[(1<i>S</i>,2<i>S</i>)-Cyclohexane-1,2-diyl]bis(4-methylbenzenesulfonamide)
Hong, Yi-Ling; Tan, Hua-Jie; Shen, Liang; Acta Crystallographica Section E 67 (2011) o1121–; doi:10.1107/S1600536811012372

data_2229948
_publ_section_title
;
 <i>N</i>,<i>N</i>'-[(1<i>S</i>,2<i>S</i>)-Cyclohexane-1,2-diyl]bis(4-methylbenzenesulfonamide)
;
_journal_coeditor_code           CV5062
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1121
_journal_paper_doi               10.1107/S1600536811012372
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H26 N2 O4 S2'
_chemical_formula_moiety         'C20 H26 N2 O4 S2'
_chemical_formula_sum            'C20 H26 N2 O4 S2'
_chemical_formula_weight         422.55
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-[(1<i>S</i>,2<i>S</i>)-Cyclohexane-1,2-diyl]bis(4-
methylbenzenesulfonamide)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   11.5704(14)
_cell_length_b                   12.2585(15)
_cell_length_c                   15.3757(19)
_cell_measurement_reflns_used    5610
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.20
_cell_volume                     2180.8(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3  (Farrugia,1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9486
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.8224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.242
_refine_ls_abs_structure_details 'Flack (1983), 1706 Friedel pairs'
_refine_ls_abs_structure_Flack   0.07(7)
_refine_ls_extinction_coef       0.0129(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0445P)^2^+0.4906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                3748
_reflns_number_total             4196
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5062.cif
_cod_data_source_block           I
_cod_database_code               2229948
_cod_database_fobs_code          2229948