Conformational Variations in Vinylsulfoximines
Briggs, Andrew D.; Clegg, William; Elsegood, Mark R.J.; Frampton, Christopher S.; Jackson, Richard F.W.; Acta Crystallographica Section C 54 (1998) 1335–1341; doi:10.1107/S0108270198004508

data_2007606
_publ_section_title
;
 Conformational Variations in Vinylsulfoximines
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1335
_journal_page_last               1341
_journal_paper_doi               10.1107/S0108270198004508
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C21 H25 N O3 S2'
_chemical_formula_sum            'C21 H25 N O3 S2'
_chemical_formula_weight         403.54
_chemical_name_systematic
;
 (E)-S-(2-cyclohexylethenyl)-S-phenyl-N-(p-tolylsulfonyl)sulfoximine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.285(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.370(2)
_cell_length_b                   9.9267(18)
_cell_length_c                   19.9997(16)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.50
_cell_measurement_theta_min      9.60
_cell_volume                     2053.0(6)
_computing_cell_refinement       MSC/AFC
_computing_data_collection       MSC/AFC
_computing_data_reduction        MSC/AFC
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Rigaku AFC7R diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4492
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.343
_refine_ls_extinction_coef       0.0018(6)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0444P)^2^+1.11P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                3479
_reflns_number_total             4492
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1428.cif
_cod_data_source_block           csf21
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007606