Rearrangement of Alkynyl Sulfoxides Catalyzed by Gold(I) Complexes
Nathan D. Shapiro; F. Dean Toste; Journal of the American Chemical Society 129 (2007) 4160–4161; doi:10.1021/ja070789e

data_4109294
_publ_section_title
;
 Rearrangement of Alkynyl Sulfoxides Catalyzed by Gold(I) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4160
_journal_page_last               4161
_journal_paper_doi               10.1021/ja070789e
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C13 H16 O4 S'
_chemical_formula_weight         268.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon Oct  9 13:04:24 2006'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                68.662(3)
_cell_angle_beta                 71.425(3)
_cell_angle_gamma                64.519(3)
_cell_formula_units_Z            4
_cell_length_a                   10.106(2)
_cell_length_b                   10.866(2)
_cell_length_c                   13.975(3)
_cell_measurement_reflns_used    2431
_cell_measurement_temperature    163.2
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.5
_cell_volume                     1266.2(4)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.631'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9766
_diffrn_measured_fraction_theta_max 0.9766
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11616
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             568.00
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.653
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3634
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0539
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                3634
_reflns_number_total             5050
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja070789esi20070203_112935.cif
_cod_data_source_block           shap2_for_Britt_Corkey
_cod_original_cell_volume        1266.2(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C13 H16 O4 S '
_cod_database_code               4109294