Palladium-Catalyzed Regiocontrollable Reductive Heck Reaction of Unactivated Aliphatic Alkenes.
Wang, Chengdong; Xiao, Guanlin; Guo, Tao; Ding, Yalan; Wu, Xiaojin; Loh, Teck-Peng; Journal of the American Chemical Society 140 (2018) 9332–9336; doi:10.1021/jacs.8b03619

data_4132382
_publ_section_title
;
 Palladium-Catalyzed Regiocontrollable Reductive Heck Reaction of
 Unactivated Aliphatic Alkenes.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9332
_journal_page_last               9336
_journal_paper_doi               10.1021/jacs.8b03619
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C20 H17 N3 O'
_chemical_formula_weight         315.36
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 94.542(3)
_cell_angle_gamma                90
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_cell_length_b                   4.7955(11)
_cell_length_c                   29.080(6)
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_cell_measurement_temperature    153(2)
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_cell_measurement_theta_min      2.33
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
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_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.747
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.230
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_refine_ls_R_factor_all          0.0617
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+3.0881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2472
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b03619_si_005.cif
_cod_data_source_block           mo_20171020_nangongda_CD_1702__a
_cod_original_cell_volume        3250.8(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4132382
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.981
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_shelx_res_checksum              48299
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