Pd(0)-Catalyzed Decarboxylative Coupling and Tandem C-H Arylation/Decarboxylation for the Synthesis of Heteroaromatic Biaryls
Debkumar Nandi; Yang-Ming Jhou; Jhen-Yi Lee; Bing-Chiuan Kuo; Chien-Yu Liu; Pei-Wen Huang; Hon Man Lee; Journal of Organic Chemistry 77 (2012) 9384–9390; doi:10.1021/jo3015837

data_4027594
_publ_section_title
;
 Pd(0)-Catalyzed Decarboxylative Coupling and Tandem C-H
 Arylation/Decarboxylation for the Synthesis of Heteroaromatic Biaryls
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9384
_journal_page_last               9390
_journal_paper_doi               10.1021/jo3015837
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C46 H48 N6 O5 Pd, C4H8O, 0.5(C6H14)'
_chemical_formula_sum            'C51.5 H59.5 N6 O6 Pd'
_chemical_formula_weight         964.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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CrysAlisPro, Oxford Diffraction Ltd.,
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
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_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0
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CrysAlisPro, Oxford Diffraction Ltd.,
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empirical absorption correction using spherical harmonics,
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_exptl_crystal_density_diffrn    1.329
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_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
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_reflns_number_gt                7331
_reflns_number_total             10377
_reflns_threshold_expression     I>2\s
_cod_data_source_file            jo3015837_si_001.cif
_cod_data_source_block           ljy215
_cod_original_cell_volume        4822.61(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C51.50 H59.50 N6 O6 Pd'
_cod_database_code               4027594