In:
Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 75, No. 4 ( 2019-04-01), p. 524-528
Abstract:
The title compounds, both C 8 H 4 F 3 NO 4 , represent two isomers of nitro trifluoromethyl benzoic acid. The compounds each contain a nitro functionality para to the carboxylic acid group, with the trifluoromethyl substituent ortho to the acid group in the 2-isomer and ortho to the nitro group in the 3-isomer. The regiochemistry with respect to the trifluoromethyl group results in steric interactions that rotate the carboxylic acid group or the nitro group out of the aromatic plane in the 2- and 3-isomer, respectively. Each molecule engages in intermolecular hydrogen bonding, forming head-to-tail dimers with graph-set notation R 2 2 (8) and donor–acceptor hydrogen-bonding distances of 2.7042 (14) Å in the 2-isomer and 2.6337 (16) in the 3-isomer. Recrystallization attempts did not yield untwinned crystals.
Type of Medium:
Online Resource
ISSN:
2056-9890
DOI:
10.1107/S2056989019003979
DOI:
10.1107/S2056989019003979/pk2616sup1.cif
DOI:
10.1107/S2056989019003979/pk2616Isup2.hkl
DOI:
10.1107/S2056989019003979/pk2616IIsup3.hkl
DOI:
10.1107/S2056989019003979/pk2616Isup4.cml
DOI:
10.1107/S2056989019003979/pk2616IIsup5.cml
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2019
detail.hit.zdb_id:
2843762-7
detail.hit.zdb_id:
2041947-8