Site-Selective Copper-Catalyzed Amination and Azidation of Arenes and Heteroarenes via Deprotonative Zincation.
Hendrick, Charles E.; Bitting, Katie J.; Cho, Seoyoung; Wang, Qiu; Journal of the American Chemical Society 139 (2017) 11622–11628; doi:10.1021/jacs.7b07661

data_4131628
_publ_section_title
;
 Site-Selective Copper-Catalyzed Amination and Azidation of Arenes and
 Heteroarenes via Deprotonative Zincation.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11622
_journal_page_last               11628
_journal_paper_doi               10.1021/jacs.7b07661
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C19 H25 N3 O4'
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_chemical_name_common            KJB-IV-287
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_atom_sites_solution_hydrogens   geom
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_cell_length_b                   12.1229(3)
_cell_length_c                   14.6266(4)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.2802
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_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
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_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
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_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.090
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;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.5187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                6557
_reflns_number_total             8617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b07661_si_002.cif
_cod_data_source_block           rds622
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4131628
_shelx_res_checksum              44856
_shelx_hkl_checksum              21330