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Ethyl 2-[({[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]carbamoyl}methyl)sulfanyl]acetate monohydrate
The title compound, C(13)H(16)N(4)O(3)S(2)·H(2)O, crystallizes in a ‘folded’ conformation with the ester group lying over the carbamoyl moiety, with one solvent water molecule. The molecular conformation is stabilized by an intramolecular C—H⋯O hydrogen bond, and an N—H⋯O hydrogen-bonding intera...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2014
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4120541/ https://www.ncbi.nlm.nih.gov/pubmed/25161542 http://dx.doi.org/10.1107/S1600536814012495 |
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author | Akkurt, Mehmet Mague, Joel T. Mohamed, Shaaban K. Hussein, Bahgat R. M. Albayati, Mustafa R. |
author_facet | Akkurt, Mehmet Mague, Joel T. Mohamed, Shaaban K. Hussein, Bahgat R. M. Albayati, Mustafa R. |
author_sort | Akkurt, Mehmet |
collection | PubMed |
description | The title compound, C(13)H(16)N(4)O(3)S(2)·H(2)O, crystallizes in a ‘folded’ conformation with the ester group lying over the carbamoyl moiety, with one solvent water molecule. The molecular conformation is stabilized by an intramolecular C—H⋯O hydrogen bond, and an N—H⋯O hydrogen-bonding interaction involving the lattice water molecule. The packing involves N—H⋯N, N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds and consists of tilted layers running approximately parallel to the c axis, with the ester groups on the outer sides of the layers and with channels running parallel to (101). |
format | Online Article Text |
id | pubmed-4120541 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-41205412014-08-26 Ethyl 2-[({[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]carbamoyl}methyl)sulfanyl]acetate monohydrate Akkurt, Mehmet Mague, Joel T. Mohamed, Shaaban K. Hussein, Bahgat R. M. Albayati, Mustafa R. Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(13)H(16)N(4)O(3)S(2)·H(2)O, crystallizes in a ‘folded’ conformation with the ester group lying over the carbamoyl moiety, with one solvent water molecule. The molecular conformation is stabilized by an intramolecular C—H⋯O hydrogen bond, and an N—H⋯O hydrogen-bonding interaction involving the lattice water molecule. The packing involves N—H⋯N, N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds and consists of tilted layers running approximately parallel to the c axis, with the ester groups on the outer sides of the layers and with channels running parallel to (101). International Union of Crystallography 2014-06-04 /pmc/articles/PMC4120541/ /pubmed/25161542 http://dx.doi.org/10.1107/S1600536814012495 Text en © Akkurt 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 Akkurt, Mehmet Mague, Joel T. Mohamed, Shaaban K. Hussein, Bahgat R. M. Albayati, Mustafa R. Ethyl 2-[({[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]carbamoyl}methyl)sulfanyl]acetate monohydrate |
title | Ethyl 2-[({[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]carbamoyl}methyl)sulfanyl]acetate monohydrate |
title_full | Ethyl 2-[({[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]carbamoyl}methyl)sulfanyl]acetate monohydrate |
title_fullStr | Ethyl 2-[({[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]carbamoyl}methyl)sulfanyl]acetate monohydrate |
title_full_unstemmed | Ethyl 2-[({[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]carbamoyl}methyl)sulfanyl]acetate monohydrate |
title_short | Ethyl 2-[({[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]carbamoyl}methyl)sulfanyl]acetate monohydrate |
title_sort | ethyl 2-[({[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]carbamoyl}methyl)sulfanyl]acetate monohydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4120541/ https://www.ncbi.nlm.nih.gov/pubmed/25161542 http://dx.doi.org/10.1107/S1600536814012495 |
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