Palladium(II) acetate catalyzed tandem cycloisomerization and oxidation of arylvinylcyclopropenes using p-benzoquinone as oxidant and pro-nucleophile.
Zhu, Zhi-Bin; Shi, Min; Organic letters 11 (2009) 5278–5281; doi:10.1021/ol902233r

data_1504271
_publ_section_title
;
 Palladium(II) acetate catalyzed tandem cycloisomerization and oxidation
 of arylvinylcyclopropenes using p-benzoquinone as oxidant and
 pro-nucleophile.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5278
_journal_page_last               5281
_journal_paper_doi               10.1021/ol902233r
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C36 H37 Cl O5'
_chemical_formula_weight         585.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
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_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   30.1433(15)
_cell_length_b                   30.1433(15)
_cell_length_c                   18.809(3)
_cell_measurement_reflns_used    3016
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.812
_cell_measurement_theta_min      4.681
_cell_volume                     14801(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70913
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5580
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.369
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_refine_ls_number_reflns         6127
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_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0815
_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^)+(0.1657P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2467
_refine_ls_wR_factor_ref         0.2811
_reflns_number_gt                2770
_reflns_number_total             6127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol902233r_si_002.cif
_cod_data_source_block           cd29189
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        14801(2)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               1504271