Nickel/Bis(oxazoline)-Catalyzed Asymmetric Negishi Arylations of Racemic Secondary Benzylic Electrophiles to Generate Enantioenriched 1,1-Diarylalkanes
Hien-Quang Do; E. R. R. Chandrashekar; Gregory C. Fu; Journal of the American Chemical Society 135 (2013) 16288–16291; doi:10.1021/ja408561b

data_4121086
_publ_contact_author_name
;
;
_publ_section_title
;
 Nickel/Bis(oxazoline)-Catalyzed Asymmetric Negishi Arylations of Racemic
 Secondary Benzylic Electrophiles to Generate Enantioenriched
 1,1-Diarylalkanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16288
_journal_page_last               16291
_journal_paper_doi               10.1021/ja408561b
_journal_volume                  135
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C25 H26 O2'
_chemical_formula_sum            'C25 H26 O2'
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_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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  Olex2 1.2
  (compiled Dec  5 2012 16:17:34, GUI svn.r4385)
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_cell_length_b                   8.18170(10)
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_cell_measurement_temperature    93
_cell_volume                     1926.14(14)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      93
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
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_diffrn_source                   'rotating anode'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.9428
_exptl_absorpt_correction_T_min  0.8900
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       Block
_exptl_crystal_F_000             768
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_exptl_crystal_size_min          0.1
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3533
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_refine_ls_R_factor_all          0.0360
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.3123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja408561b_si_001.cif
_cod_data_source_block           crystal_1
_cod_original_cell_volume        1926.13(14)
_cod_database_code               4121086
_refine_ls_abs_structure_hooft   0.01(8)