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Redetermination of orotic acid monohydrate
The crystal structure of the title compound, which is also known as vitamin B(13) (systematic name: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid monohydrate), C(5)H(4)N(2)O(4)·H(2)O, was reported for the first time by Takusagawa & Shimada [Bull. Chem. Soc. Jpn (1973 ▶), 46, 2011–20...
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2008
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2961056/ https://www.ncbi.nlm.nih.gov/pubmed/21202053 http://dx.doi.org/10.1107/S160053680800562X |
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author | Portalone, Gustavo |
author_facet | Portalone, Gustavo |
author_sort | Portalone, Gustavo |
collection | PubMed |
description | The crystal structure of the title compound, which is also known as vitamin B(13) (systematic name: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid monohydrate), C(5)H(4)N(2)O(4)·H(2)O, was reported for the first time by Takusagawa & Shimada [Bull. Chem. Soc. Jpn (1973 ▶), 46, 2011–2019]. The present redetermination provides more precise values of the molecular geometry. The asymmetric unit comprises a planar diketo tautomer and a solvent water molecule. In the crystal structure, molecules are connected by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds involving NH groups, two carbonyl O atoms and the solvent water molecule. |
format | Text |
id | pubmed-2961056 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2008 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-29610562010-12-30 Redetermination of orotic acid monohydrate Portalone, Gustavo Acta Crystallogr Sect E Struct Rep Online Organic Papers The crystal structure of the title compound, which is also known as vitamin B(13) (systematic name: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid monohydrate), C(5)H(4)N(2)O(4)·H(2)O, was reported for the first time by Takusagawa & Shimada [Bull. Chem. Soc. Jpn (1973 ▶), 46, 2011–2019]. The present redetermination provides more precise values of the molecular geometry. The asymmetric unit comprises a planar diketo tautomer and a solvent water molecule. In the crystal structure, molecules are connected by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds involving NH groups, two carbonyl O atoms and the solvent water molecule. International Union of Crystallography 2008-03-05 /pmc/articles/PMC2961056/ /pubmed/21202053 http://dx.doi.org/10.1107/S160053680800562X Text en © Gustavo Portalone 2008 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 Portalone, Gustavo Redetermination of orotic acid monohydrate |
title | Redetermination of orotic acid monohydrate |
title_full | Redetermination of orotic acid monohydrate |
title_fullStr | Redetermination of orotic acid monohydrate |
title_full_unstemmed | Redetermination of orotic acid monohydrate |
title_short | Redetermination of orotic acid monohydrate |
title_sort | redetermination of orotic acid monohydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2961056/ https://www.ncbi.nlm.nih.gov/pubmed/21202053 http://dx.doi.org/10.1107/S160053680800562X |
work_keys_str_mv | AT portalonegustavo redeterminationoforoticacidmonohydrate |