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
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author Korkmaz, Ufuk
Bulut, Iclal
Bulut, Ahmet
author_facet Korkmaz, Ufuk
Bulut, Iclal
Bulut, Ahmet
author_sort Korkmaz, Ufuk
collection PubMed
description 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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spelling pubmed-49929242016-08-23 Crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxo­cyclo­but-1-en-1-yl)-1H-imidazol-3-ium Korkmaz, Ufuk Bulut, Iclal Bulut, Ahmet Acta Crystallogr E Crystallogr Commun Research Communications 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. International Union of Crystallography 2016-06-21 /pmc/articles/PMC4992924/ /pubmed/27555949 http://dx.doi.org/10.1107/S2056989016009725 Text en © Korkmaz et al. 2016 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 Research Communications
Korkmaz, Ufuk
Bulut, Iclal
Bulut, Ahmet
Crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxo­cyclo­but-1-en-1-yl)-1H-imidazol-3-ium
title Crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxo­cyclo­but-1-en-1-yl)-1H-imidazol-3-ium
title_full Crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxo­cyclo­but-1-en-1-yl)-1H-imidazol-3-ium
title_fullStr Crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxo­cyclo­but-1-en-1-yl)-1H-imidazol-3-ium
title_full_unstemmed Crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxo­cyclo­but-1-en-1-yl)-1H-imidazol-3-ium
title_short Crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxo­cyclo­but-1-en-1-yl)-1H-imidazol-3-ium
title_sort crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxo­cyclo­but-1-en-1-yl)-1h-imidazol-3-ium
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4992924/
https://www.ncbi.nlm.nih.gov/pubmed/27555949
http://dx.doi.org/10.1107/S2056989016009725
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AT bulutahmet crystalstructureof2ethyl4methyl12oxido34dioxocyclobut1en1yl1himidazol3ium

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