Redox-Divergent Hydrogen-Retentive or Hydrogen-Releasing Synthesis of 3,4-Dihydroisoquinolines or Isoquinolines.
He, Ke-Han; Zhang, Wei-Dong; Yang, Ming-Yu; Tang, Kai-Li; Qu, Mengnan; Ding, You-Song; Li, Yang; Organic letters 18 (2016) 2840–2843; doi:10.1021/acs.orglett.6b01091

data_1543830
_publ_section_title
;
 Redox-Divergent Hydrogen-Retentive or Hydrogen-Releasing Synthesis of
 3,4-Dihydroisoquinolines or Isoquinolines.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              2840
_journal_page_last               2843
_journal_paper_doi               10.1021/acs.orglett.6b01091
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C30 H22 F3 N O2'
_chemical_formula_weight         485.49
_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                77.615(3)
_cell_angle_beta                 85.443(3)
_cell_angle_gamma                71.589(3)
_cell_formula_units_Z            2
_cell_length_a                   8.959(2)
_cell_length_b                   10.483(2)
_cell_length_c                   13.867(3)
_cell_measurement_reflns_used    5816
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.32
_cell_volume                     1206.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16153
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.685
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.185
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0663P)^2^+0.6012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                3145
_reflns_number_total             4210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b01091_si_004.cif
_cod_data_source_block           4n
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1543830