Synthesis and Structural Characterization of Stable Organogold(I) Compounds. Evidence for the Mechanism of Gold-Catalyzed Cyclizations
Le-Ping Liu; Bo Xu; Mark S. Mashuta; Gerald B. Hammond; Journal of the American Chemical Society 130 (2008) 17642–17643; doi:10.1021/ja806685j

data_4108941
_publ_contact_author
; Professor Gerald B. Hammond
  Department of Chemistry 
  University of Louisville
  Louisville, KY 40292, USA
;
_publ_contact_author_email       gbhamm01@louisville.edu
_publ_contact_author_fax         '(502)852-3899 '
_publ_contact_author_phone       '(502)852-5998 '
_publ_section_title
;
 Synthesis and Structural Characterization of Stable Organogold(I)
 Compounds. Evidence for the Mechanism of Gold-Catalyzed Cyclizations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17642
_journal_page_last               17643
_journal_paper_doi               10.1021/ja806685j
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C30 H26 Au O2 P'
_chemical_formula_sum            'C30 H26 Au O2 P'
_chemical_formula_weight         646.44
_chemical_name_common
; 
 5-benzyl-3-methyl-4-(triphenylphosphine)gold-furan-2(5H)-one
;
_chemical_name_systematic
; 
 5-benzyl-3-methyl-4-(triphenylphosphine)gold-furan-2(5H)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Aug 7, 2008'
_audit_creation_method           SHELXL-97
_audit_update_record
;
  Aug_10_2008 text and data added by Mark S. Mashuta
  Aug_18_2008 text and data added by Mark S. Mashuta
;
_cell_angle_alpha                67.953(6)
_cell_angle_beta                 64.840(8)
_cell_angle_gamma                83.832(9)
_cell_formula_units_Z            4
_cell_length_a                   13.5529(12)
_cell_length_b                   14.8008(17)
_cell_length_c                   14.8937(16)
_cell_measurement_reflns_used    7974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.30
_cell_volume                     2501.6(5)
_computing_cell_refinement       'SAINT 6.36 (Bruker, 2002)'
_computing_data_collection       'SMART 5.628 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.36 (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL 6.14 (Bruker, 2001)'
_computing_publication_material  'SHELXTL 6.14 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21623
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.970
_exptl_absorpt_correction_T_max  0.370
_exptl_absorpt_correction_T_min  0.185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, (1996).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.442
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         11155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0345P)^2^+0.8145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                10091
_reflns_number_total             11155
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja806685j_si_001.cif
_cod_data_source_block           gbh10lt
_cod_database_code               4108941