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| Título: | Structure of a 4-nitroso-5-aminopyrazole and its salts: Tautomerism, protonation, and E/Z isomerism |
Autor: | Holschbach, Marcus H.; Sanz, Dionisia CSIC; Claramunt, Rosa M.; Infantes, L. CSIC ORCID; Motherwell, Sam; Raithby, Paul R.; Jimeno, M. Luisa CSIC ORCID; Herrero Ruiz, David; Alkorta, Ibon CSIC ORCID ; Jagerovic, Nadine CSIC ORCID ; Elguero, José CSIC ORCID | Fecha de publicación: | 2003 | Editor: | American Chemical Society | Citación: | Journal of Organic Chemistry 68 : 8831-8837 (2003) | Resumen: | The structures of 1-benzyl-4-nitroso-5-aminopyrazole (1) and its hydrochloride (1H+) have been determined in the solid state and in solution in DMSO, methanol, and ethanol. The free base exists in solution as a mixture of amino/nitroso tautomers 2a and 2b rather than in the imino/oxime tautomers 3. The conjugated cation 1H+ results from the protonation of the nitroso group. X-ray crystallography showed that both amino hydrogen atoms of 2a form NHâââOdN hydrogen bonds: one is intramolecular, the other links adjacent molecules in an infinite chain. | Versión del editor: | http://dx.doi.org/10.1021/jo034833u | URI: | http://hdl.handle.net/10261/34976 | DOI: | 10.1021/jo034833u | ISSN: | 0022-3263 |
| Aparece en las colecciones: | (CENQUIOR) Artículos |
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