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5-Amino-1H-1,2,4-triazol-4-ium-3-carboxyl­ate hemihydrate

The asymmetric unit of the title compound, C(3)H(4)N(4)O(2)·0.5H(2)O, comprises two whole mol­ecules of 5-amino-1H-1,2,4-triazole-3-carb­oxy­lic acid in its zwitterionic form (proton transfer occurs from the carb­oxy­lic acid group to the N hetero­atom at position 1), plus one water mol­ecule of cry...

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Autores principales: Fernandes, José A., Liu, Bing, Tomé, João P. C., Cunha-Silva, Luís, Almeida Paz, Filipe A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3213518/
https://www.ncbi.nlm.nih.gov/pubmed/22091097
http://dx.doi.org/10.1107/S160053681102811X
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author Fernandes, José A.
Liu, Bing
Tomé, João P. C.
Cunha-Silva, Luís
Almeida Paz, Filipe A.
author_facet Fernandes, José A.
Liu, Bing
Tomé, João P. C.
Cunha-Silva, Luís
Almeida Paz, Filipe A.
author_sort Fernandes, José A.
collection PubMed
description The asymmetric unit of the title compound, C(3)H(4)N(4)O(2)·0.5H(2)O, comprises two whole mol­ecules of 5-amino-1H-1,2,4-triazole-3-carb­oxy­lic acid in its zwitterionic form (proton transfer occurs from the carb­oxy­lic acid group to the N hetero­atom at position 1), plus one water mol­ecule of crystallization. The organic moieties are disposed into supra­molecular layers linked by N—H⋯O and N—H⋯N hydrogen bonds parallel to the bc plane. Additional O—H⋯O and N—H⋯O hydrogen bonds involving the water mol­ecules and the organic mol­ecules lead to the formation of double-deck supra­molecular arrangements which are inter­connected along the a axis via π–π stacking [centroid–centroid distance = 3.507 (3) Å].
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spelling pubmed-32135182011-11-16 5-Amino-1H-1,2,4-triazol-4-ium-3-carboxyl­ate hemihydrate Fernandes, José A. Liu, Bing Tomé, João P. C. Cunha-Silva, Luís Almeida Paz, Filipe A. Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(3)H(4)N(4)O(2)·0.5H(2)O, comprises two whole mol­ecules of 5-amino-1H-1,2,4-triazole-3-carb­oxy­lic acid in its zwitterionic form (proton transfer occurs from the carb­oxy­lic acid group to the N hetero­atom at position 1), plus one water mol­ecule of crystallization. The organic moieties are disposed into supra­molecular layers linked by N—H⋯O and N—H⋯N hydrogen bonds parallel to the bc plane. Additional O—H⋯O and N—H⋯O hydrogen bonds involving the water mol­ecules and the organic mol­ecules lead to the formation of double-deck supra­molecular arrangements which are inter­connected along the a axis via π–π stacking [centroid–centroid distance = 3.507 (3) Å]. International Union of Crystallography 2011-07-23 /pmc/articles/PMC3213518/ /pubmed/22091097 http://dx.doi.org/10.1107/S160053681102811X Text en © Fernandes et al. 2011 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
Fernandes, José A.
Liu, Bing
Tomé, João P. C.
Cunha-Silva, Luís
Almeida Paz, Filipe A.
5-Amino-1H-1,2,4-triazol-4-ium-3-carboxyl­ate hemihydrate
title 5-Amino-1H-1,2,4-triazol-4-ium-3-carboxyl­ate hemihydrate
title_full 5-Amino-1H-1,2,4-triazol-4-ium-3-carboxyl­ate hemihydrate
title_fullStr 5-Amino-1H-1,2,4-triazol-4-ium-3-carboxyl­ate hemihydrate
title_full_unstemmed 5-Amino-1H-1,2,4-triazol-4-ium-3-carboxyl­ate hemihydrate
title_short 5-Amino-1H-1,2,4-triazol-4-ium-3-carboxyl­ate hemihydrate
title_sort 5-amino-1h-1,2,4-triazol-4-ium-3-carboxyl­ate hemihydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3213518/
https://www.ncbi.nlm.nih.gov/pubmed/22091097
http://dx.doi.org/10.1107/S160053681102811X
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