Ligand-Controlled Access to [4 + 2] and [4 + 3] Cycloadditions in Gold-Catalyzed Reactions of Allene-Dienes
Pablo Mauleón; Rachel M. Zeldin; Ana Z. González; F. Dean Toste; Journal of the American Chemical Society 131 (2009) 6348–6349; doi:10.1021/ja901649s

data_4104352
_publ_section_title
;
 Ligand-Controlled Access to [4 + 2] and [4 + 3] Cycloadditions in
 Gold-Catalyzed Reactions of Allene-Dienes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6348
_journal_page_last               6349
_journal_paper_doi               10.1021/ja901649s
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C23 H31 Au Cl P'
_chemical_formula_sum            'C23 H31 Au Cl P'
_chemical_formula_weight         570.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.2830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0379(9)
_cell_length_b                   15.6091(15)
_cell_length_c                   14.2205(14)
_cell_measurement_reflns_used    6653
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.4
_cell_volume                     2228.1(4)
_computing_cell_refinement       'Bruker SAINT v. 7.53A'
_computing_data_collection       'Bruker SMART v 5.631'
_computing_data_reduction        'Bruker SAINT v. 7.53A'
_computing_molecular_graphics    'Bruker-AXS XP v.6'
_computing_publication_material  'Bruker-AXS XP v.6'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX I'
_diffrn_measurement_method       '\w 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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12200
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    6.799
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                3746
_reflns_number_total             4527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901649s_si_003.cif
_cod_data_source_block           rz2021
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4104352