Sterically Governed Selectivity in Palladium-Assisted Allylic Alkylation
Kleimark, Jonatan; Johansson, Charlotte; Olsson, Susanne; Håkansson, Mikael; Hansson, Sverker; Åkermark, Björn; Norrby, Per-Ola; Organometallics 30 (2011) 230–; doi:10.1021/om1007264

data_4063364
_publ_contact_author_address
;Department of Chemistry,
University of Gothenburg,
SE-412 96 G\"oteborg,
Sweden
;
_publ_contact_author_email       pon@chem.gu.se
_publ_contact_author_fax         '+46 31 772 3840'
_publ_contact_author_name        'Per-Ola Norrby'
_publ_contact_author_phone       '+46 31 786 9034'
_publ_section_title
;
 Sterically Governed Selectivity in Palladium-Assisted Allylic Alkylation
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              230
_journal_paper_doi               10.1021/om1007264
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C12 H15 Cl Pd S'
_chemical_formula_sum            'C12 H15 Cl Pd S'
_chemical_formula_weight         333.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.702(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.250(2)
_cell_length_b                   9.137(2)
_cell_length_c                   15.844(4)
_cell_measurement_reflns_used    8365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.64
_cell_volume                     1306.3(5)
_computing_cell_refinement       'CrystalClear(Rigaku, 2000)'
_computing_data_collection       'CrystalClear(Rigaku, 2000)'
_computing_data_reduction        'CrystalClear(Rigaku, 2000)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 105
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku R-AXIS IIC image-plate system'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8365
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.64
_diffrn_source_type              RU-H3R
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0428P)^2^+3.3750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                2172
_reflns_number_total             2365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1007264_si_002.cif
_cod_data_source_block           1b
_cod_original_cell_volume        1306.4(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4063364