Crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxo­cyclo­but-1-en-1-yl)-1H-imidazol-3-ium

In the title inner salt molecule, C(10)H(10)N(2)O(3), the four-membered cyclobutene ring is twisted by 7.1 (2)° with respect to the five-membered imidazole ring. The crystal packing exhibits an R (2) (2)(9) hydrogen-bonding ring motif through N—H⋯O and C—H⋯O inter­actions. The potential non-linear o...

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Detalles Bibliográficos
Autores principales: Korkmaz, Ufuk, Bulut, Iclal, Bulut, Ahmet
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4992924/
https://www.ncbi.nlm.nih.gov/pubmed/27555949
http://dx.doi.org/10.1107/S2056989016009725
Descripción
Sumario:In the title inner salt molecule, C(10)H(10)N(2)O(3), the four-membered cyclobutene ring is twisted by 7.1 (2)° with respect to the five-membered imidazole ring. The crystal packing exhibits an R (2) (2)(9) hydrogen-bonding ring motif through N—H⋯O and C—H⋯O inter­actions. The potential non-linear optical properties were studied by a computational ab initio calculations performed at the DFT/B3LYP/6–31++G(d,p) level of theory.

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