Cargando…

The crystal structure of 5-(tri­fluoro­meth­yl)picolinic acid monohydrate reveals a water-bridged hydrogen-bonding network

The title compound [systematic name: 5-(tri­fluoro­meth­yl)pyridine-2-carb­oxy­lic acid monohydrate], C(7)H(4)F(3)NO(2)·H(2)O, is the acid hydrate of a pyridine with a carb­oxy­lic acid group and a tri­fluoro­methyl substituent situated para to one another on the aromatic ring. The mol­ecule forms a...

Descripción completa

Detalles Bibliográficos
Autores principales: Ye, Naike, Tanski, Joseph M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7643231/
https://www.ncbi.nlm.nih.gov/pubmed/33209347
http://dx.doi.org/10.1107/S2056989020013523
_version_ 1783606239250350080
author Ye, Naike
Tanski, Joseph M.
author_facet Ye, Naike
Tanski, Joseph M.
author_sort Ye, Naike
collection PubMed
description The title compound [systematic name: 5-(tri­fluoro­meth­yl)pyridine-2-carb­oxy­lic acid monohydrate], C(7)H(4)F(3)NO(2)·H(2)O, is the acid hydrate of a pyridine with a carb­oxy­lic acid group and a tri­fluoro­methyl substituent situated para to one another on the aromatic ring. The mol­ecule 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 carb­oxy­lic 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 inter­molecular hydrogen-bonding inter­actions between the second hydrogen atom on the bridging water mol­ecule and both a pyridine nitro­gen atom and carbonyl oxygen with distances of 3.1769 (11) and 2.8455 (11) Å, respectively. The tri­fluoro­methyl 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.
format Online
Article
Text
id pubmed-7643231
institution National Center for Biotechnology Information
language English
publishDate 2020
publisher International Union of Crystallography
record_format MEDLINE/PubMed
spelling pubmed-76432312020-11-17 The crystal structure of 5-(tri­fluoro­meth­yl)picolinic acid monohydrate reveals a water-bridged hydrogen-bonding network Ye, Naike Tanski, Joseph M. Acta Crystallogr E Crystallogr Commun Research Communications The title compound [systematic name: 5-(tri­fluoro­meth­yl)pyridine-2-carb­oxy­lic acid monohydrate], C(7)H(4)F(3)NO(2)·H(2)O, is the acid hydrate of a pyridine with a carb­oxy­lic acid group and a tri­fluoro­methyl substituent situated para to one another on the aromatic ring. The mol­ecule 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 carb­oxy­lic 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 inter­molecular hydrogen-bonding inter­actions between the second hydrogen atom on the bridging water mol­ecule and both a pyridine nitro­gen atom and carbonyl oxygen with distances of 3.1769 (11) and 2.8455 (11) Å, respectively. The tri­fluoro­methyl 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. International Union of Crystallography 2020-10-16 /pmc/articles/PMC7643231/ /pubmed/33209347 http://dx.doi.org/10.1107/S2056989020013523 Text en © Ye and Tanski 2020 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Communications
Ye, Naike
Tanski, Joseph M.
The crystal structure of 5-(tri­fluoro­meth­yl)picolinic acid monohydrate reveals a water-bridged hydrogen-bonding network
title The crystal structure of 5-(tri­fluoro­meth­yl)picolinic acid monohydrate reveals a water-bridged hydrogen-bonding network
title_full The crystal structure of 5-(tri­fluoro­meth­yl)picolinic acid monohydrate reveals a water-bridged hydrogen-bonding network
title_fullStr The crystal structure of 5-(tri­fluoro­meth­yl)picolinic acid monohydrate reveals a water-bridged hydrogen-bonding network
title_full_unstemmed The crystal structure of 5-(tri­fluoro­meth­yl)picolinic acid monohydrate reveals a water-bridged hydrogen-bonding network
title_short The crystal structure of 5-(tri­fluoro­meth­yl)picolinic acid monohydrate reveals a water-bridged hydrogen-bonding network
title_sort crystal structure of 5-(tri­fluoro­meth­yl)picolinic acid monohydrate reveals a water-bridged hydrogen-bonding network
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7643231/
https://www.ncbi.nlm.nih.gov/pubmed/33209347
http://dx.doi.org/10.1107/S2056989020013523
work_keys_str_mv AT yenaike thecrystalstructureof5trifluoromethylpicolinicacidmonohydraterevealsawaterbridgedhydrogenbondingnetwork
AT tanskijosephm thecrystalstructureof5trifluoromethylpicolinicacidmonohydraterevealsawaterbridgedhydrogenbondingnetwork
AT yenaike crystalstructureof5trifluoromethylpicolinicacidmonohydraterevealsawaterbridgedhydrogenbondingnetwork
AT tanskijosephm crystalstructureof5trifluoromethylpicolinicacidmonohydraterevealsawaterbridgedhydrogenbondingnetwork