(<i>E</i>)-2,4,6-Triisopropyl-<i>N</i>-[2-(2-pyridylmethyleneamino)cyclohexyl]benzenesulfonamide acetonitrile hemisolvate
Cheng Wang; Jin-Cai Wu; Acta Crystallographica Section E 63 (2007) o4064–o4064; doi:10.1107/S1600536807039918

data_2215458
_publ_section_title
;(<i>E</i>)-2,4,6-Triisopropyl-<i>N</i>-[2-(2-pyridylmethyleneamino)cyclohexyl]benzenesulfonamide
 acetonitrile hemisolvate
;
_journal_coeditor_code           ER2029
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4064
_journal_page_last               o4064
_journal_paper_doi               10.1107/S1600536807039918
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C27 H39 N3 O2 S , 0.5C2 H3 N'
_chemical_formula_moiety         'C27 H39 N3 O2 S , 0.5C2 H3 N'
_chemical_formula_sum            'C28 H40.5 N3.5 O2 S'
_chemical_formula_weight         488.70
_chemical_name_systematic
;(E)-2,4,6-Triisopropyl-N-[2-
(2-pyridylmethyleneamino)cyclohexyl]benzenesulfonamide
 acetonitrile hemisolvate
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   21.9895(17)
_cell_length_b                   21.9895(17)
_cell_length_c                   24.035(3)
_cell_measurement_reflns_used    6978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.758
_cell_measurement_theta_min      2.230
_cell_volume                     11621.8(19)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31641
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0618
_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^)+(0.1113P)^2^+3.0566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.2158
_reflns_number_gt                3108
_reflns_number_total             5766
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2029.cif
_cod_data_source_block           I
_cod_original_cell_volume        11622.0(18)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C28 H40.5 N3.5 O2 S1'
_cod_database_code               2215458
_cod_database_fobs_code          2215458