Synthesis and properties of a dithiirane trans-1,2-dioxide, a three-membered vic-disulfoxide.
Ishii, Akihiko; Ohishi, Masayuki; Matsumoto, Kimiyo; Takayanagi, Toshiyuki; Organic letters 8 (2006) 91–94; doi:10.1021/ol052570f

data_1505822
_publ_section_title
;
 Synthesis and properties of a dithiirane trans-1,2-dioxide, a
 three-membered vic-disulfoxide.
;
_journal_issue                   1
_journal_name_full               'Organic letters'
_journal_page_first              91
_journal_page_last               94
_journal_paper_doi               10.1021/ol052570f
_journal_volume                  8
_journal_year                    2006
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C15 H24 O S2 '
_chemical_formula_sum            'C15 H24 O S2'
_chemical_formula_weight         284.484
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.681(5)
_cell_length_b                   19.082(9)
_cell_length_c                   6.506(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    253
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      28.24
_cell_volume                     1450.2(10)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Mac Science MXC3KHF'
_diffrn_measurement_method       '\q \w scans'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.06801
_diffrn_orient_matrix_UB_12      -0.03040
_diffrn_orient_matrix_UB_13      -0.02809
_diffrn_orient_matrix_UB_21      -0.01345
_diffrn_orient_matrix_UB_22      0.00497
_diffrn_orient_matrix_UB_23      -0.15110
_diffrn_orient_matrix_UB_31      0.05017
_diffrn_orient_matrix_UB_32      0.04237
_diffrn_orient_matrix_UB_33      -0.00247
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' CuK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1630
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        31.259
_diffrn_standards_interval_time  14001
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.202
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
psi-scan (North, Philips & Mathews, 1968)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             616.0
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0643P)^2^+1.1775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                1584
_reflns_number_total             1601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol052570fsi20051026_115215.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1450.1(10)
_cod_original_sg_symbol_H-M      'P 21 21 21    '
_cod_original_formula_sum        'C15 H24 O S2 '
_cod_database_code               1505822