Highly Regio- and Enantioselective Pd-Catalyzed Allylic Alkylation and Amination of Monosubstituted Allylic Acetates with Novel Ferrocene P,N-Ligands
Shu-Li You; Xia-Zhen Zhu; Yu-Mei Luo; Xue-Long Hou; Li-Xin Dai; Journal of the American Chemical Society 123 (2001) 7471–7472; doi:10.1021/ja016121w

data_4115634
_publ_section_title
;
 Highly Regio- and Enantioselective Pd-Catalyzed Allylic Alkylation and
 Amination of Monosubstituted Allylic Acetates with Novel Ferrocene
 P,N-Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7471
_journal_page_last               7472
_journal_paper_doi               10.1021/ja016121w
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C40 H41 Fe N2 O3 P'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Mon Sep 19 14:19:36 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   13.701(3)
_cell_length_b                   19.894(2)
_cell_length_c                   13.366(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      21.77
_cell_measurement_theta_min      18.54
_cell_volume                     3643.1(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.06043
_diffrn_orient_matrix_UB_12      -0.00781
_diffrn_orient_matrix_UB_13      0.04030
_diffrn_orient_matrix_UB_21      -0.04080
_diffrn_orient_matrix_UB_22      0.00756
_diffrn_orient_matrix_UB_23      -0.06101
_diffrn_orient_matrix_UB_31      0.00335
_diffrn_orient_matrix_UB_32      -0.04908
_diffrn_orient_matrix_UB_33      -0.01586
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3971
_diffrn_reflns_theta_max         27.4860
_diffrn_standards_decay_%        -0.52
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 4.961
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1440.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         -0.19260
_refine_diff_density_min         0.23940
_refine_ls_extinction_coef       1.79138
_refine_ls_extinction_method     Zachariasen_type_2_gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.440
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         3031
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0400
_refine_ls_shift/esd_max         0.0180
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0430
_cod_data_source_file            ja016121w_2.cif
_cod_data_source_block           master_file_afc7*.xtl
_cod_original_cell_volume        3643(1)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C40 H41 O3 N2 P Fe'
_cod_database_code               4115634