On the Mechanism of Palladium-Catalyzed Aromatic C-H Oxidation
David C. Powers; Daphne Y. Xiao; Matthias A. L. Geibel; Tobias Ritter; Journal of the American Chemical Society 132 (2010) 14530–14536; doi:10.1021/ja1054274

data_4103267
_publ_section_title
;
 On the Mechanism of Palladium-Catalyzed Aromatic C-H Oxidation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14530
_journal_page_last               14536
_journal_paper_doi               10.1021/ja1054274
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C22 H17 N3 O2 Pd'
_chemical_formula_sum            'C22 H17 N3 O2 Pd'
_chemical_formula_weight         461.79
_chemical_name_systematic
;
?
;
_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                74.005(2)
_cell_angle_beta                 83.219(3)
_cell_angle_gamma                77.332(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7384(13)
_cell_length_b                   8.4662(14)
_cell_length_c                   14.830(2)
_cell_measurement_reflns_used    11261
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.3635
_cell_measurement_theta_min      2.552
_cell_volume                     909.5(2)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17169
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.9352
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0248
_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^)(0.0224P)^2^.7768P] where P=(Fo^2^ ^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                4570
_reflns_number_total             5049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1054274_si_002.cif
_cod_data_source_block           mgc
_cod_database_code               4103267