Palladium-catalyzed regioselective azidation of allylic C-H bonds under atmospheric pressure of dioxygen.
Chen, Huoji; Yang, Wanfei; Wu, Wanqing; Jiang, Huanfeng; Organic & biomolecular chemistry 12 (2014) 3340–3343; doi:10.1039/c4ob00442f

data_7153744
_publ_section_title
;
 Palladium-catalyzed regioselective azidation of allylic C-H bonds under
 atmospheric pressure of dioxygen.
;
_journal_issue                   21
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3340
_journal_page_last               3343
_journal_paper_doi               10.1039/c4ob00442f
_journal_volume                  12
_journal_year                    2014
_chemical_formula_sum            'C17 H14 Cl N3'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 86.19(3)
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_cell_length_a                   9.4480(19)
_cell_length_b                   13.551(3)
_cell_length_c                   34.449(7)
_cell_measurement_temperature    296(2)
_cell_volume                     4379.3(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_correction_T_min  0.9747
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_exptl_crystal_size_mid          0.10
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_refine_ls_extinction_coef       0.00355(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4399
_reflns_number_total             19726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob00442f2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7153744.cif.
;
_cod_original_cell_volume        4379.3(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153744