Rh(NHC)-Catalyzed Direct and Selective Arylation of Quinolines at the 8-Position
Kwak, Jaesung; Kim, Min; Chang, Sukbok; Journal of the American Chemical Society 133 (2011) 3780–3783; doi:10.1021/ja111670s

data_4105786
_publ_section_title
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 Rh(NHC)-Catalyzed Direct and Selective Arylation of Quinolines at the
 8-Position
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_journal_coden_ASTM              JACSAT
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3780
_journal_page_last               3783
_journal_paper_doi               10.1021/ja111670s
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C29 H36 N2 O8 Rh2'
_chemical_formula_weight         746.42
_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                94.6700(10)
_cell_angle_beta                 91.8520(10)
_cell_angle_gamma                103.8810(10)
_cell_formula_units_Z            4
_cell_length_a                   8.3414(2)
_cell_length_b                   16.7694(4)
_cell_length_c                   21.3895(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2890.79(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.857
_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  0.1002
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42904
_diffrn_reflns_theta_full        24.02
_diffrn_reflns_theta_max         24.02
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_correction_T_min  0.9200
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         7826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+7.0342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                5466
_reflns_number_total             7826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111670s_si_002.cif
_cod_data_source_block           p-1
_cod_depositor_comments
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 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-11
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_cod_database_code               4105786