Stereoelectronic Effects in Vinyl Sulfoxides
Roland Ulshöfer; Joachim Podlech; Journal of the American Chemical Society 131 (2009) 16618–16619; doi:10.1021/ja904354g

data_4105360
_publ_contact_author_address
;Institut fuer Organische Chemie
der Universitaet Karlsruhe (TH)
Karlsruher Institut fuer Technologie (KIT)
Fritz-Haber-Weg 6
76131 Karlsruhe
Germany
;
_publ_contact_author_email       joachim.podlech@ioc.uka.de
_publ_contact_author_fax         49(721)6087652
_publ_contact_author_name        'Joachim Podlech'
_publ_contact_author_phone       49(721)6083209
_publ_section_title
;
 Stereoelectronic Effects in Vinyl Sulfoxides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16618
_journal_page_last               16619
_journal_paper_doi               10.1021/ja904354g
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C7 H12 O S2'
_chemical_formula_sum            'C7 H12 O S2'
_chemical_formula_weight         176.29
_chemical_melting_point          347
_chemical_name_systematic
;
 rac-(1R,4S,6R)-4,6-Dimethyl-2-methylene-1,3-dithiane-1-oxide
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 108.59(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.425(5)
_cell_length_b                   9.548(4)
_cell_length_c                   11.843(7)
_cell_measurement_reflns_used    338
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.6
_cell_volume                     903.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5778
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0472P)^2^+0.2602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                1540
_reflns_number_total             1723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904354g_si_001.cif
_cod_data_source_block           ru513pds
_cod_original_cell_volume        903.0(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4105360