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_7058972
_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         'C34 H46 O4'
_chemical_formula_sum            'C34 H46 O4'
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;
2018-12-20 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
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_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_reflns_Laue_measured_fraction_full 0.988
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_diffrn_source                   'micro focus'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       prism
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_refine_diff_density_min         -0.262
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_refine_ls_abs_structure_details
;
 Flack x determined using 2327 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(7)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5526
_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.3416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.827
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_reflns_Friedel_fraction_max     0.905
_reflns_number_gt                5337
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           eb79
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7058972
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.800
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              22991