Palladium-catalyzed enantioselective allylic alkylation of trifluoromethyl group substituted racemic and acyclic unsymmetrical 1,3-disubstituted allylic esters with malonate anions.
Ikeda, Kazunori; Futamura, Takashi; Hanakawa, Taisyun; Minakawa, Maki; Kawatsura, Motoi; Organic & biomolecular chemistry 14 (2016) 3501–3505; doi:10.1039/c6ob00449k

data_7155026
_publ_section_title
;
 Palladium-catalyzed enantioselective allylic alkylation of
 trifluoromethyl group substituted racemic and acyclic unsymmetrical
 1,3-disubstituted allylic esters with malonate anions.
;
_journal_issue                   14
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3501
_journal_page_last               3505
_journal_paper_doi               10.1039/c6ob00449k
_journal_volume                  14
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C18 H15 Br F3 N O'
_chemical_formula_sum            'C18 H15 Br F3 N O'
_chemical_formula_weight         398.22
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-02-04 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                101.211(5)
_cell_angle_beta                 102.192(7)
_cell_angle_gamma                91.033(8)
_cell_formula_units_Z            1
_cell_length_a                   5.0171(14)
_cell_length_b                   8.347(2)
_cell_length_c                   10.439(3)
_cell_measurement_reflns_used    2022
_cell_measurement_temperature    233
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      4.33
_cell_volume                     418.4(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      233
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.498
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_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0288
_reflns_number_gt                2890
_reflns_number_total             3667
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ob00449k2.cif
_cod_data_source_block           130726-230K-1
_cod_depositor_comments          'Adding full bibliography for 7155026.cif.'
_cod_database_code               7155026