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_2007608
_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         'C24 H37 N O3 S2 Si2'
_chemical_formula_sum            'C24 H37 N O3 S2 Si2'
_chemical_formula_weight         507.85
_chemical_name_systematic
;
 (E)-S-(2-trimethylsilylphenyl)-S-(3-methyl-1-trimethylsilylbut-1-enyl)-
N-(p-tolylsulfonyl)sulfoximine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                97.05(3)
_cell_angle_beta                 91.78(3)
_cell_angle_gamma                99.83(3)
_cell_formula_units_Z            4
_cell_length_a                   13.876(7)
_cell_length_b                   21.926(8)
_cell_length_c                   9.363(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.60
_cell_measurement_theta_min      17.10
_cell_volume                     2781.7(19)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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    0.038
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12102
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.496
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         12102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0582P)^2^+0.8605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.109
_reflns_number_gt                9505
_reflns_number_total             12102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1428.cif
_cod_data_source_block           csf26
_cod_original_cell_volume        2781.7(18)
_cod_database_code               2007608