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2-{[5-(Pyridin-4-yl)-4-p-tolyl-4H-1,2,4-triazol-3-yl]meth­yl}acrylic acid hemi­hydrate

The asymmetric unit of the title compound, 2C(18)H(16)N(4)O(2)·H(2)O, consists of two organic molecules and one solvent molecule. The symmetry-independent organic mol­ecules have slightly different conformations: the 1,2,4-triazole ring forms dihedral angles of 84.61 (4), 89.68 (5) and 22.38 (6)°, r...

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Autores principales: Paprocka, Renata, Modzelewska-Banachiewicz, Bożena, Gzella, Andrzej K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3914116/
https://www.ncbi.nlm.nih.gov/pubmed/24527023
http://dx.doi.org/10.1107/S1600536813034077
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author Paprocka, Renata
Modzelewska-Banachiewicz, Bożena
Gzella, Andrzej K.
author_facet Paprocka, Renata
Modzelewska-Banachiewicz, Bożena
Gzella, Andrzej K.
author_sort Paprocka, Renata
collection PubMed
description The asymmetric unit of the title compound, 2C(18)H(16)N(4)O(2)·H(2)O, consists of two organic molecules and one solvent molecule. The symmetry-independent organic mol­ecules have slightly different conformations: the 1,2,4-triazole ring forms dihedral angles of 84.61 (4), 89.68 (5) and 22.38 (6)°, respectively, with the 2-propenecarbocylic, p-tolyl and 4-pyridyl groups in one independent molecule, and 71.35 (4), 82.13 (5) and 24.82 (6)°, respectively, in the second. In the crystal, mol­ecules ralated by the 2(1) screw axes are assembled via O—H⋯N and O—H⋯O hydrogen bonds into infinite chains and these are linked by further O—H⋯N hydrogen bonds into undulating sheets parallel to the bc plane. Adjacent sheets are connected by weak C—H⋯O inter­actions, forming a three-dimensional structure.
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spelling pubmed-39141162014-02-13 2-{[5-(Pyridin-4-yl)-4-p-tolyl-4H-1,2,4-triazol-3-yl]meth­yl}acrylic acid hemi­hydrate Paprocka, Renata Modzelewska-Banachiewicz, Bożena Gzella, Andrzej K. Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, 2C(18)H(16)N(4)O(2)·H(2)O, consists of two organic molecules and one solvent molecule. The symmetry-independent organic mol­ecules have slightly different conformations: the 1,2,4-triazole ring forms dihedral angles of 84.61 (4), 89.68 (5) and 22.38 (6)°, respectively, with the 2-propenecarbocylic, p-tolyl and 4-pyridyl groups in one independent molecule, and 71.35 (4), 82.13 (5) and 24.82 (6)°, respectively, in the second. In the crystal, mol­ecules ralated by the 2(1) screw axes are assembled via O—H⋯N and O—H⋯O hydrogen bonds into infinite chains and these are linked by further O—H⋯N hydrogen bonds into undulating sheets parallel to the bc plane. Adjacent sheets are connected by weak C—H⋯O inter­actions, forming a three-dimensional structure. International Union of Crystallography 2013-12-24 /pmc/articles/PMC3914116/ /pubmed/24527023 http://dx.doi.org/10.1107/S1600536813034077 Text en © Paprocka et al. 2014 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Paprocka, Renata
Modzelewska-Banachiewicz, Bożena
Gzella, Andrzej K.
2-{[5-(Pyridin-4-yl)-4-p-tolyl-4H-1,2,4-triazol-3-yl]meth­yl}acrylic acid hemi­hydrate
title 2-{[5-(Pyridin-4-yl)-4-p-tolyl-4H-1,2,4-triazol-3-yl]meth­yl}acrylic acid hemi­hydrate
title_full 2-{[5-(Pyridin-4-yl)-4-p-tolyl-4H-1,2,4-triazol-3-yl]meth­yl}acrylic acid hemi­hydrate
title_fullStr 2-{[5-(Pyridin-4-yl)-4-p-tolyl-4H-1,2,4-triazol-3-yl]meth­yl}acrylic acid hemi­hydrate
title_full_unstemmed 2-{[5-(Pyridin-4-yl)-4-p-tolyl-4H-1,2,4-triazol-3-yl]meth­yl}acrylic acid hemi­hydrate
title_short 2-{[5-(Pyridin-4-yl)-4-p-tolyl-4H-1,2,4-triazol-3-yl]meth­yl}acrylic acid hemi­hydrate
title_sort 2-{[5-(pyridin-4-yl)-4-p-tolyl-4h-1,2,4-triazol-3-yl]meth­yl}acrylic acid hemi­hydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3914116/
https://www.ncbi.nlm.nih.gov/pubmed/24527023
http://dx.doi.org/10.1107/S1600536813034077
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AT gzellaandrzejk 25pyridin4yl4ptolyl4h124triazol3ylmethylacrylicacidhemihydrate