Catalytic Direct α-Amination of Arylacetic Acid Synthons with Anilines
Kumar, Jogendra; Suresh, Eringathodi; Bhadra, Sukalyan; The Journal of Organic Chemistry  (2020) –; doi:10.1021/acs.joc.0c02122

data_4038850
_publ_section_title
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 Catalytic Direct \a-Amination of Arylacetic Acid Synthons with Anilines
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_journal_name_full               'The Journal of Organic Chemistry'
_journal_paper_doi               10.1021/acs.joc.0c02122
_journal_year                    2020
_chemical_formula_sum            'C21 H17 Br N2 O'
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_chemical_name_common            ORGANIC
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
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_diffrn_measurement_device_type  'Bruker D8 QUEST'
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_diffrn_source_type              'MICRO FOCUS TUBE'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCKS
_exptl_crystal_F_000             800
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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^)+(0.0487P)^2^+0.5782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                3005
_reflns_number_total             4864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c02122_si_003.cif
_cod_data_source_block           J1862
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 7556 2019-12-06 15:28:31Z antanas 
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_cod_database_code               4038850
_shelx_res_checksum              85507
_shelx_hkl_checksum              17286