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Carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-ide
In the anion of the title salt, C(2)H(7)N(4)O(+)·C(2)HN(4)O(3) (−), the negative charge resides formally on the N(3) atom of the triazole ring. In the crystal, the N(3) and exocyclic O atoms are hydrogen-bond acceptors with respect to the formally double-bond iminium and amido N atoms of the cation....
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/PMC3770364/ https://www.ncbi.nlm.nih.gov/pubmed/24046649 http://dx.doi.org/10.1107/S1600536813015699 |
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author | Huang, Xin-Ping Wang, Bo-Zhou Li, Dong-Ping Ng, Seik Weng |
author_facet | Huang, Xin-Ping Wang, Bo-Zhou Li, Dong-Ping Ng, Seik Weng |
author_sort | Huang, Xin-Ping |
collection | PubMed |
description | In the anion of the title salt, C(2)H(7)N(4)O(+)·C(2)HN(4)O(3) (−), the negative charge resides formally on the N(3) atom of the triazole ring. In the crystal, the N(3) and exocyclic O atoms are hydrogen-bond acceptors with respect to the formally double-bond iminium and amido N atoms of the cation. The cation and anion are almost planar (r.m.s. deviations = 0.012 and 0.051 Å, respectively), but they are slightly bent with respect to each other [dihedral angle = 12.6 (1)°]. In the crystal, adjacent anions and cations are linked by extensive N—H⋯N and N—H⋯O hydrogen bonds, generating a ribbon running along the b-axis direction. |
format | Online Article Text |
id | pubmed-3770364 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-37703642013-09-17 Carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-ide Huang, Xin-Ping Wang, Bo-Zhou Li, Dong-Ping Ng, Seik Weng Acta Crystallogr Sect E Struct Rep Online Organic Papers In the anion of the title salt, C(2)H(7)N(4)O(+)·C(2)HN(4)O(3) (−), the negative charge resides formally on the N(3) atom of the triazole ring. In the crystal, the N(3) and exocyclic O atoms are hydrogen-bond acceptors with respect to the formally double-bond iminium and amido N atoms of the cation. The cation and anion are almost planar (r.m.s. deviations = 0.012 and 0.051 Å, respectively), but they are slightly bent with respect to each other [dihedral angle = 12.6 (1)°]. In the crystal, adjacent anions and cations are linked by extensive N—H⋯N and N—H⋯O hydrogen bonds, generating a ribbon running along the b-axis direction. International Union of Crystallography 2013-06-12 /pmc/articles/PMC3770364/ /pubmed/24046649 http://dx.doi.org/10.1107/S1600536813015699 Text en © Huang et al. 2013 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 Huang, Xin-Ping Wang, Bo-Zhou Li, Dong-Ping Ng, Seik Weng Carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-ide |
title | Carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-ide |
title_full | Carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-ide |
title_fullStr | Carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-ide |
title_full_unstemmed | Carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-ide |
title_short | Carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-ide |
title_sort | carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1h-1,2,4-triazol-4-ide |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3770364/ https://www.ncbi.nlm.nih.gov/pubmed/24046649 http://dx.doi.org/10.1107/S1600536813015699 |
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