Effect of Substitution, Ring Size, and Counterion on the Intermediates Generated in the Gold-Catalyzed Intramolecular Hydroalkoxylation of Allenes
Brooner, Rachel E. M.; Brown, Timothy J.; Chee, Mark A.; Widenhoefer, Ross A.; Organometallics 35 (2016) 2014–; doi:10.1021/acs.organomet.6b00306

data_4088691
_publ_section_title
;
 Effect of Substitution, Ring Size, and Counterion on the Intermediates
 Generated in the Gold-Catalyzed Intramolecular Hydroalkoxylation of
 Allenes
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2014
_journal_paper_doi               10.1021/acs.organomet.6b00306
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C39 H46 Au O P'
_chemical_formula_weight         758.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                78.988(2)
_cell_angle_beta                 78.948(3)
_cell_angle_gamma                69.197(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5090(6)
_cell_length_b                   12.2859(6)
_cell_length_c                   13.7859(7)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    110
_cell_measurement_theta_max      37.80
_cell_measurement_theta_min      3.00
_cell_volume                     1618.31(15)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    DIRDIF99
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39934
_diffrn_reflns_theta_full        36.18
_diffrn_reflns_theta_max         41.65
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    4.625
_exptl_absorpt_correction_T_max  0.4643
_exptl_absorpt_correction_T_min  0.3273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.563
_refine_diff_density_min         -2.658
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         17832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0209P)^2^+1.9725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                15757
_reflns_number_total             17832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00306_si_001.cif
_cod_data_source_block           x11136
_cod_database_code               4088691