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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
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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. |
format | Online Article Text |
id | pubmed-3914116 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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