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

Acta Crystallographica. Section E, Crystallographic Communications
Naike Ye, Joseph M Tanski

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 R44 (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.

References

Dec 25, 2007·Acta Crystallographica. Section A, Foundations of Crystallography·George M Sheldrick
Jan 1, 2009·International Journal of Tryptophan Research : IJTR·R S GrantG A Smythe
Dec 30, 2014·Acta Crystallographica. Section A, Foundations and Advances·George M Sheldrick
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·George M Sheldrick
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward
Feb 13, 2020·Journal of Applied Crystallography·Clare F MacraePeter A Wood

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