Pd(II)-Catalyzed Pyridine N-Oxides Directed Arylation of Unactivated Csp(3)-H Bonds.
Liu, Jianzhong; Xie, Ying; Zeng, Wei; Lin, Dongen; Deng, Yuanfu; Lu, Xiaoxia; The Journal of organic chemistry 80 (2015) 4618–4626; doi:10.1021/acs.joc.5b00489

data_4036198
_publ_section_title
;
 Pd(II)-Catalyzed Pyridine N-Oxides Directed Arylation of Unactivated
 Csp(3)-H Bonds.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4618
_journal_page_last               4626
_journal_paper_doi               10.1021/acs.joc.5b00489
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C16 H16 N2 O2'
_chemical_formula_weight         268.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                97.918(7)
_cell_angle_beta                 106.530(7)
_cell_angle_gamma                90.609(7)
_cell_formula_units_Z            2
_cell_length_a                   7.7983(6)
_cell_length_b                   8.4361(8)
_cell_length_c                   10.6779(9)
_cell_measurement_temperature    293(2)
_cell_volume                     666.10(10)
_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_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4331
_diffrn_reflns_theta_full        62.69
_diffrn_reflns_theta_max         62.69
_diffrn_reflns_theta_min         4.37
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.8126
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0500P)^2^+0.1575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                1862
_reflns_number_total             2121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5b00489_si_002.cif
_cod_data_source_block           sad
_cod_database_code               4036198