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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....

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Autores principales: Huang, Xin-Ping, Wang, Bo-Zhou, Li, Dong-Ping, Ng, Seik Weng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2013
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.
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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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