Kinetic and Computational Analysis of the Palladium(II)-Catalyzed Asymmetric Allylic Trichloroacetimidate Rearrangement: Development of a Model for Enantioselectivity
Mary P. Watson; Larry E. Overman; Robert G. Bergman; Journal of the American Chemical Society 129 (2007) 5031–5044; doi:10.1021/ja0676962

data_4109318
_publ_section_title
;
 Kinetic and Computational Analysis of the Palladium(II)-Catalyzed
 Asymmetric Allylic Trichloroacetimidate Rearrangement: Development of a
 Model for Enantioselectivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5031
_journal_page_last               5044
_journal_paper_doi               10.1021/ja0676962
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C46 H38 Cl Co N2 O2 Pd'
_chemical_formula_weight         851.60
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_audit_creation_date             'Fri Apr 15 16:22:41 2005'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.872(2)
_cell_length_b                   17.872(2)
_cell_length_c                   33.610(4)
_cell_measurement_temperature    273.2
_cell_volume                     10735(2)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 1.7177
_diffrn_measured_fraction_theta_max 1.7177
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            45967
_diffrn_reflns_theta_full        24.74
_diffrn_reflns_theta_max         24.74
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_description       unknown
_exptl_crystal_F_000             3472.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.752
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     553
_refine_ls_number_reflns         5837
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.0118
_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         0.0637
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                5837
_reflns_number_total             8961
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja0676962si20061027_124643.cif
_cod_data_source_block           Mary_Watson_Pd_Co_complex
_cod_original_cell_volume        10734(1)
_cod_original_sg_symbol_H-M      'P 43 21 2 '
_cod_original_formula_sum        'C46 H38 Cl Co N2 O2 Pd '
_cod_database_code               4109318