Cp*Co(III)-Catalyzed C-7 C-C Coupling of Indolines with Aziridines: Merging C-H Activation and Ring Opening.
De, Pinaki Bhusan; Atta, Sayan; Pradhan, Sourav; Banerjee, Sonbidya; Shah, Tariq A.; Punniyamurthy, Tharmalingam; The Journal of organic chemistry 85 (2020) 4785–4794; doi:10.1021/acs.joc.0c00010

data_4038070
_publ_section_title
;
 Cp*Co(III)-Catalyzed C-7 C-C Coupling of Indolines with Aziridines:
 Merging C-H Activation and Ring Opening.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4785
_journal_page_last               4794
_journal_paper_doi               10.1021/acs.joc.0c00010
_journal_volume                  85
_journal_year                    2020
_chemical_formula_sum            'C27 H25 F N4 O2 S'
_chemical_formula_weight         488.57
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.855(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9019(11)
_cell_length_b                   15.1890(10)
_cell_length_c                   9.7547(4)
_cell_measurement_reflns_used    1829
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6050
_cell_measurement_theta_min      3.7080
_cell_volume                     2343.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.1112
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8853
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.180
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0745
_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^)+(0.0800P)^2^+1.7839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                2337
_reflns_number_total             4092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0c00010_si_001.cif
_cod_data_source_block           exp_5438
_cod_depositor_comments          'Adding full bibliography for 4038070.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4038070