Nickel-Catalyzed Stereoselective Diarylation of Alkenylarenes.
Gao, Pin; Chen, Liang-An; Brown, M. Kevin; Journal of the American Chemical Society 140 (2018) 10653–10657; doi:10.1021/jacs.8b05680

data_4132696
_publ_section_title
;
 Nickel-Catalyzed Stereoselective Diarylation of Alkenylarenes.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10653
_journal_page_last               10657
_journal_paper_doi               10.1021/jacs.8b05680
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C29 H28 O'
_chemical_formula_sum            'C29 H28 O'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 104.743(2)
_cell_angle_gamma                90
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_cell_length_a                   11.1132(5)
_cell_length_b                   16.9436(8)
_cell_length_c                   12.0212(6)
_cell_measurement_reflns_used    9600
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.40
_cell_volume                     2189.04(18)
_computing_cell_refinement       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_data_collection       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_data_reduction        'APEX II v2010.11.3 (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2013)'
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_computing_structure_solution    'SHELXTL (Bruker, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD area detector'
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_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
'0.50 degree frames measured for 5 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         1.895
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2014'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0736
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_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^)+(0.0565P)^2^+1.7878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
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_reflns_number_gt                4108
_reflns_number_total             5047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b05680_si_001.cif
_cod_data_source_block           18045
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4132696
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2014-3
_shelx_res_checksum              39304
_shelx_hkl_checksum              51247