Dual role of ethyl bromodifluoroacetate in the formation of fluorine-containing heteroaromatic compounds.
Ma, Xingxing; Mai, Shaoyu; Zhou, Yao; Cheng, Gui-Juan; Song, Qiuling; Chemical communications (Cambridge, England) 54 (2018) 8960–8963; doi:10.1039/c8cc04298e

data_7121828
_publ_section_title
;
 Dual role of ethyl bromodifluoroacetate in the formation of
 fluorine-containing heteroaromatic compounds.
;
_journal_issue                   65
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8960
_journal_page_last               8963
_journal_paper_doi               10.1039/c8cc04298e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C17 H13 F2 N O2'
_chemical_formula_sum            'C17 H13 F2 N O2'
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Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
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2018-01-30 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
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_diffrn_orient_matrix_UB_31      -0.0703699000
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_diffrn_orient_matrix_UB_33      -0.0180243000
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;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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'w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+0.1281P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments          'Adding full bibliography for 7121828.cif.'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C18(H18), C14(H14), C20(H20), C16(H16), C17(H17), C19(H19), C13(H13)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_oxdiff_exptl_absorpt_empirical_details
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Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.864
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