Aerobic intramolecular oxidative amination of alkenes catalyzed by NHC-coordinated palladium complexes.
Rogers, Michelle M.; Wendlandt, Johanna E.; Guzei, Ilia A.; Stahl, Shannon S.; Organic letters 8 (2006) 2257–2260; doi:10.1021/ol060327q

data_1505926
_publ_section_title
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 Aerobic intramolecular oxidative amination of alkenes catalyzed by
 NHC-coordinated palladium complexes.
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_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2257
_journal_page_last               2260
_journal_paper_doi               10.1021/ol060327q
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C25 H26 F6 N2 O5 Pd'
_chemical_formula_weight         654.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_cell_angle_beta                 105.9990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.9495(9)
_cell_length_b                   15.8806(9)
_cell_length_c                   20.9138(12)
_cell_measurement_reflns_used    ****
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.43
_cell_volume                     5411.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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
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_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43017
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.7703
_exptl_absorpt_correction_T_min  0.7444
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.979
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     735
_refine_ls_number_reflns         11047
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0814P)^2^+15.1857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                8435
_reflns_number_total             11047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol060327qsi20060405_035820.cif
_cod_data_source_block           stahl29
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1505926