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Crystal structure of 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobut­yl)-N-iso­propyl­carbamo­yl]phen­yl}-1-isopropyl-1H-imidazol-3-ium perchlorate

In the title salt, C(26)H(40)N(3)O(2) (+)·ClO(4) (−), the positive charge of the organic cation is delocalized between the two N atoms of the imidazole ring. The C N bond distances are 1.338 (2) and 1.327 (3) Å. The substituents on the benzene ring are rotated almost orthogonal with respect to this...

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Autores principales: Hordiyenko, Olga V., Zubatyuk, Roman I.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4384572/
https://www.ncbi.nlm.nih.gov/pubmed/25878825
http://dx.doi.org/10.1107/S2056989015001486
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author Hordiyenko, Olga V.
Zubatyuk, Roman I.
author_facet Hordiyenko, Olga V.
Zubatyuk, Roman I.
author_sort Hordiyenko, Olga V.
collection PubMed
description In the title salt, C(26)H(40)N(3)O(2) (+)·ClO(4) (−), the positive charge of the organic cation is delocalized between the two N atoms of the imidazole ring. The C N bond distances are 1.338 (2) and 1.327 (3) Å. The substituents on the benzene ring are rotated almost orthogonal with respect to this ring due to the presence of the bulky isopropyl substituents. The dihedral angle between the benzene and imidazole rings is 75.15 (12)°. Three of the O atoms of the anion are disordered over two sets of sites due to rotation around one of the O—Cl bonds. The ratio of the refined occupancies is 0.591 (14):0.409 (14). In the crystal, the cation and perchlorate anion are bound by an N—H⋯O hydrogen bond. In addition, the cation–anion pairs are linked into layers parallel to (001) by multiple weak C—H⋯O hydrogen bonds.
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spelling pubmed-43845722015-04-15 Crystal structure of 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobut­yl)-N-iso­propyl­carbamo­yl]phen­yl}-1-isopropyl-1H-imidazol-3-ium perchlorate Hordiyenko, Olga V. Zubatyuk, Roman I. Acta Crystallogr E Crystallogr Commun Research Communications In the title salt, C(26)H(40)N(3)O(2) (+)·ClO(4) (−), the positive charge of the organic cation is delocalized between the two N atoms of the imidazole ring. The C N bond distances are 1.338 (2) and 1.327 (3) Å. The substituents on the benzene ring are rotated almost orthogonal with respect to this ring due to the presence of the bulky isopropyl substituents. The dihedral angle between the benzene and imidazole rings is 75.15 (12)°. Three of the O atoms of the anion are disordered over two sets of sites due to rotation around one of the O—Cl bonds. The ratio of the refined occupancies is 0.591 (14):0.409 (14). In the crystal, the cation and perchlorate anion are bound by an N—H⋯O hydrogen bond. In addition, the cation–anion pairs are linked into layers parallel to (001) by multiple weak C—H⋯O hydrogen bonds. International Union of Crystallography 2015-01-28 /pmc/articles/PMC4384572/ /pubmed/25878825 http://dx.doi.org/10.1107/S2056989015001486 Text en © Hordiyenko and Zubatyuk 2015 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
Hordiyenko, Olga V.
Zubatyuk, Roman I.
Crystal structure of 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobut­yl)-N-iso­propyl­carbamo­yl]phen­yl}-1-isopropyl-1H-imidazol-3-ium perchlorate
title Crystal structure of 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobut­yl)-N-iso­propyl­carbamo­yl]phen­yl}-1-isopropyl-1H-imidazol-3-ium perchlorate
title_full Crystal structure of 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobut­yl)-N-iso­propyl­carbamo­yl]phen­yl}-1-isopropyl-1H-imidazol-3-ium perchlorate
title_fullStr Crystal structure of 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobut­yl)-N-iso­propyl­carbamo­yl]phen­yl}-1-isopropyl-1H-imidazol-3-ium perchlorate
title_full_unstemmed Crystal structure of 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobut­yl)-N-iso­propyl­carbamo­yl]phen­yl}-1-isopropyl-1H-imidazol-3-ium perchlorate
title_short Crystal structure of 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobut­yl)-N-iso­propyl­carbamo­yl]phen­yl}-1-isopropyl-1H-imidazol-3-ium perchlorate
title_sort crystal structure of 4-tert-butyl-2-{2-[n-(3,3-dimethyl-2-oxobut­yl)-n-iso­propyl­carbamo­yl]phen­yl}-1-isopropyl-1h-imidazol-3-ium perchlorate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4384572/
https://www.ncbi.nlm.nih.gov/pubmed/25878825
http://dx.doi.org/10.1107/S2056989015001486
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