Ligand's electronegativity controls the sense of enantioselectivity in BIFOP-X palladium-catalyzed allylic alkylations
Brüllingen, Eric; Neudörfl, Jörg-Martin; Goldfuss, Bernd; New Journal of Chemistry 43 (2019) 15743–; doi:10.1039/C9NJ02798J

data_7058782
_publ_section_title
;
 Ligand's electronegativity controls the sense of enantioselectivity in
 BIFOP-X palladium-catalyzed allylic alkylations
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15743
_journal_paper_doi               10.1039/C9NJ02798J
_journal_volume                  43
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C64 H82 Cl2 Cu2 O4 P2, C10 H18 [+ C10 H18]'
_chemical_formula_sum            'C84 H118 Cl2 Cu2 O4 P2'
_chemical_formula_weight         1451.70
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
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;
2018-08-20 deposited with the CCDC.    2019-08-28 downloaded from the CCDC.
;
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.24
_cell_volume                     7402.6(15)
_computing_cell_refinement       'Bruker APEX 3'
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;
SHELXL-2014/7 (Sheldrick, 2014)
SHELXLE (C. B. Huebschle 2016)'
;
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0570
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_diffrn_reflns_theta_max         75.926
_diffrn_reflns_theta_min         2.854
_diffrn_source                   'micro focus'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.200
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_refine_diff_density_min         -0.412
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_refine_ls_abs_structure_details
;
 Flack x determined using 9105 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.095(5)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         27388
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+12.8280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1878
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.919
_reflns_Friedel_fraction_max     0.857
_reflns_number_gt                23050
_reflns_number_total             27388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02798j2.cif
_cod_data_source_block           eb214_neu3_sq
_cod_depositor_comments          'Adding full bibliography for 7058782.cif.'
_cod_database_code               7058782
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.672
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              64125
_shelx_fab_checksum              92239