The Thiosulfinyl Group Serves as a Stereogenic Center and Shows Diamagnetic Anisotropy Similar to That of the Sulfinyl Group
Sanae Tanaka; Yoshiaki Sugihara; Akira Sakamoto; Akihiko Ishii; Juzo Nakayama; Journal of the American Chemical Society 125 (2003) 9024–9025; doi:10.1021/ja035892s

data_4113990
_publ_contact_author_address
;
Department of Chemistry, Faculty of Science, Saitama University
sakura-ku, Saitama, Saitama 338-8570, Japan
;
_publ_contact_author_email       nakaj@post.saitama-u.ac.jp
_publ_contact_author_fax         +81-48-858-3700
_publ_contact_author_name        'Dr. Juzo Nakayama'
_publ_contact_author_phone       +81-48-858-3390
_publ_section_title
;
 The Thiosulfinyl Group Serves as a Stereogenic Center and Shows
 Diamagnetic Anisotropy Similar to That of the Sulfinyl Group
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9024
_journal_page_last               9025
_journal_paper_doi               10.1021/ja035892s
_journal_volume                  125
_journal_year                    2003
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C12 H22 O3 S3 '
_chemical_formula_sum            'C12 H22 O3 S3'
_chemical_formula_weight         310.506
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.6220(3)
_cell_length_b                   13.8060(5)
_cell_length_c                   24.8200(11)
_cell_measurement_temperature    153
_cell_volume                     2954.5(2)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       'DIP Image plate'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'DIP Image plate'
_diffrn_measurement_method       IP
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3511
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       Cube
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                2357
_reflns_number_total             3106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035892ssi20030501_042659.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C12 H22 O3 S3 '
_cod_database_code               4113990