Cp*CoIII-Catalyzed Branch-Selective Hydroarylation of Alkynes via C–H Activation: Efficient Access to α-gem-Vinylindoles
Zhou, Xukai; Luo, Yixin; Kong, Lingheng; Xu, Youwei; Zheng, Guangfan; Lan, Yu; Li, Xingwei; ACS Catalysis 7 (2017) 7296–; doi:10.1021/acscatal.7b02248

data_4514209
_publ_section_title
;
 Cp*CoIII-Catalyzed Branch-Selective Hydroarylation of Alkynes via C--H
 Activation: Efficient Access to \a-gem-Vinylindoles
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              7296
_journal_paper_doi               10.1021/acscatal.7b02248
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C35 H32 Cl2 N6'
_chemical_formula_weight         607.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                89.671(5)
_cell_angle_beta                 67.670(6)
_cell_angle_gamma                63.388(7)
_cell_formula_units_Z            2
_cell_length_a                   11.9189(8)
_cell_length_b                   11.9269(8)
_cell_length_c                   13.6776(9)
_cell_measurement_reflns_used    3195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0820
_cell_measurement_theta_min      3.4510
_cell_volume                     1575.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11125
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.241
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6191
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+1.0264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1908
_reflns_number_gt                4335
_reflns_number_total             6191
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cs7b02248_si_002.cif
_cod_data_source_block           zxk14-100-5
_cod_depositor_comments          'Adding full bibliography for 4514209.cif.'
_cod_original_cell_volume        1575.89(18)
_cod_database_code               4514209