Pd-catalyzed dehydrogenative cross-coupling of polyfluoroarenes with heteroatom-substituted enones.
Chen, Fei; Feng, Zhang; He, Chun-Yang; Wang, Hao-Yang; Guo, Yin-Long; Zhang, Xingang; Organic letters 14 (2012) 1176–1179; doi:10.1021/ol300240k

data_1503629
_publ_section_title
;
 Pd-catalyzed dehydrogenative cross-coupling of polyfluoroarenes with
 heteroatom-substituted enones.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              1176
_journal_page_last               1179
_journal_paper_doi               10.1021/ol300240k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C20 H22 N2 O5'
_chemical_formula_weight         370.40
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.278(2)
_cell_length_b                   15.133(2)
_cell_length_c                   15.916(2)
_cell_measurement_reflns_used    1490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.574
_cell_measurement_theta_min      4.572
_cell_volume                     3679.8(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
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_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33386
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1568
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_refine_ls_number_reflns         3429
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_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1549P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2654
_reflns_number_gt                1625
_reflns_number_total             3429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol300240k_si_002.cif
_cod_data_source_block           cd211355
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_cell_volume        3679.9(8)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               1503629