Rhodium(III)-Catalyzed Redox-Neutral Synthesis of Isoquinolinium Salts via C-H Activation of Imines.
Tian, Miaomiao; Zheng, Guangfan; Fan, Xuesen; Li, Xingwei; The Journal of organic chemistry 83 (2018) 6477–6488; doi:10.1021/acs.joc.8b00758

data_4035804
_publ_section_title
;
 Rhodium(III)-Catalyzed Redox-Neutral Synthesis of Isoquinolinium Salts
 via C-H Activation of Imines.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6477
_journal_page_last               6488
_journal_paper_doi               10.1021/acs.joc.8b00758
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C50 H48 F12 N4 O16 S4'
_chemical_formula_weight         1317.16
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 112.88
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.492
_cell_length_b                   9.345
_cell_length_c                   21.839
_cell_measurement_reflns_used    5054
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3100
_cell_measurement_theta_min      3.9860
_cell_volume                     5921.386
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17915
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46089
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0004(4)
_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   1.367
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.367
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3113
_refine_ls_wR_factor_ref         0.3455
_reflns_number_gt                3666
_reflns_number_total             5194
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo8b00758_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        5921.5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4035804