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The crystal structure of 5-(tri-fluoro-meth-yl)picolinic acid monohydrate reveals a water-bridged hydrogen-bonding network.

ABSTRACT: The title compound [systematic name: 5-(tri-fluoro-meth-yl)pyridine-2-carb-oxy-lic acid monohydrate], C7H4F3NO2·H2O, is the acid hydrate of a pyridine with a carb-oxy-lic acid group and a tri-fluoro-methyl substituent situated para to one another on the aromatic ring. The mol-ecule forms a centrosymmetric water-bridged hydrogen-bonding dimer with graph-set notation R 4 4 (12). Hydrogen-bonding distances of 2.5219 (11) and 2.8213 (11) Å are observed between the donor carb-oxy-lic acid and the bridging water acceptor, and the donor water and carbonyl oxygen acceptor, respectively. The dimers are further linked into a two-dimensional sheet via two longer inter-molecular hydrogen-bonding inter-actions between the second hydrogen atom on the bridging water mol-ecule and both a pyridine nitro-gen atom and carbonyl oxygen with distances of 3.1769 (11) and 2.8455 (11) Å, respectively. The tri-fluoro-methyl groups extend out the faces of the sheet providing for F⋯F and C-H⋯F contacts between the sheets, completing the three-dimensional packing.

SUBMITTER: Ye N 

PROVIDER: S-EPMC7643231 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature

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The crystal structure of 5-(tri-fluoro-meth-yl)picolinic acid monohydrate reveals a water-bridged hydrogen-bonding network.

Ye Naike N   Tanski Joseph M JM  

Acta crystallographica. Section E, Crystallographic communications 20201016 Pt 11

The title compound [systematic name: 5-(tri-fluoro-meth-yl)pyridine-2-carb-oxy-lic acid monohydrate], C<sub>7</sub>H<sub>4</sub>F<sub>3</sub>NO<sub>2</sub>·H<sub>2</sub>O, is the acid hydrate of a pyridine with a carb-oxy-lic acid group and a tri-fluoro-methyl substituent situated <i>para</i> to one another on the aromatic ring. The mol-ecule forms a centrosymmetric water-bridged hydrogen-bonding dimer with graph-set notation <i>R</i> <sup>4</sup> <sub>4</sub> (12). Hydrogen-bonding distances of  ...[more]

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