Integrated Electrochemical-Chemical Oxidation Mediated by Alkoxysulfonium Ions
Yosuke Ashikari; Toshiki Nokami; Jun-ichi Yoshida; Journal of the American Chemical Society 133 (2011) 11840–11843; doi:10.1021/ja202880n

data_4106500
_publ_contact_author_address
;
Department of Synthetic Chemistry and Biological Chemistry,
Graduate School of Engineering, Kyoto University,
;
_publ_contact_author_email       ' yoshida@sbchem.kyoto-u.ac.jp '
_publ_contact_author_fax         ' +81-75-383-2725 '
_publ_contact_author_name        ' Jun-ichi Yoshida '
_publ_contact_author_phone       ' +81-75-383-2726 '
_publ_section_title
;
 Integrated Electrochemical-Chemical Oxidation Mediated by Alkoxysulfonium
 Ions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11840
_journal_page_last               11843
_journal_paper_doi               10.1021/ja202880n
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C25 H23 N O4 S'
_chemical_formula_sum            'C25 H23 N O4 S'
_chemical_formula_weight         433.50
_chemical_name_common            YS-11-04
_chemical_name_systematic
; 
trans-3,4-dibenzoyl-tosylpyrrolidine 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 96.7134(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9378(8)
_cell_length_b                   8.0214(6)
_cell_length_c                   20.4472(11)
_cell_measurement_temperature    100(2)
_cell_volume                     2107.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19940
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9816
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0016(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0504P)^2^+0.9893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                4219
_reflns_number_total             4832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja202880n_si_002.cif
_cod_data_source_block           compound33
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4106500