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_4106501
_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         'C23 H22 O6'
_chemical_formula_sum            'C23 H22 O6'
_chemical_formula_weight         394.41
_chemical_name_common            YS-12-30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.94
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.418
_cell_length_b                   18.758
_cell_length_c                   11.532
_cell_measurement_temperature    100(2)
_cell_volume                     2012.526
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19514
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                2949
_reflns_number_total             4595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja202880n_si_003.cif
_cod_data_source_block           compound37
_cod_original_cell_volume        2012.5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4106501