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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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Detalles Bibliográficos
Autor principal: Portalone, Gustavo
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2008
Materias:
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.
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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
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