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Crystal structure of 5-{3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxa­diazol-3-yl)phen­oxy]prop­yl}-N-(11-hy­droxy­undec­yl)isoxazole-3-carboxamide hemihydrate

The title compound, C(29)H(42)N(4)O(5)·0.5H(2)O, comprises four structural units. A flexible prop­yloxy unit in a gauche conformation, with a –C(H(2))—C(H(2))—C(H(2))—O– torsion angle of −64.32 (18)°, connects an isoxazole ring and an approximately planar phenyl­oxa­diazole ring system [with a maxix...

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Autores principales: Salorinne, K., Lahtinen, T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4420136/
https://www.ncbi.nlm.nih.gov/pubmed/25995867
http://dx.doi.org/10.1107/S2056989015007367
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author Salorinne, K.
Lahtinen, T.
author_facet Salorinne, K.
Lahtinen, T.
author_sort Salorinne, K.
collection PubMed
description The title compound, C(29)H(42)N(4)O(5)·0.5H(2)O, comprises four structural units. A flexible prop­yloxy unit in a gauche conformation, with a –C(H(2))—C(H(2))—C(H(2))—O– torsion angle of −64.32 (18)°, connects an isoxazole ring and an approximately planar phenyl­oxa­diazole ring system [with a maxixmum devation of 0.061 (2) Å], which are oriented almost parallel to one another with a dihedral angle of 10.75 (7)°. Furthermore, a C(11)-alkyl chain with a terminal hy­droxy group links to the 3-position of the isoxazole ring via an amide bond. In the crystal, a half-occupancy solvent water mol­ecule connects to a neighbouring mol­ecule via an inter­molecular O—H⋯O(water) hydrogen bond to the C(11)-alkyl chain hy­droxy group.
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spelling pubmed-44201362015-05-20 Crystal structure of 5-{3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxa­diazol-3-yl)phen­oxy]prop­yl}-N-(11-hy­droxy­undec­yl)isoxazole-3-carboxamide hemihydrate Salorinne, K. Lahtinen, T. Acta Crystallogr E Crystallogr Commun Research Communications The title compound, C(29)H(42)N(4)O(5)·0.5H(2)O, comprises four structural units. A flexible prop­yloxy unit in a gauche conformation, with a –C(H(2))—C(H(2))—C(H(2))—O– torsion angle of −64.32 (18)°, connects an isoxazole ring and an approximately planar phenyl­oxa­diazole ring system [with a maxixmum devation of 0.061 (2) Å], which are oriented almost parallel to one another with a dihedral angle of 10.75 (7)°. Furthermore, a C(11)-alkyl chain with a terminal hy­droxy group links to the 3-position of the isoxazole ring via an amide bond. In the crystal, a half-occupancy solvent water mol­ecule connects to a neighbouring mol­ecule via an inter­molecular O—H⋯O(water) hydrogen bond to the C(11)-alkyl chain hy­droxy group. International Union of Crystallography 2015-04-18 /pmc/articles/PMC4420136/ /pubmed/25995867 http://dx.doi.org/10.1107/S2056989015007367 Text en © Salorinne and Lahtinen 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
Salorinne, K.
Lahtinen, T.
Crystal structure of 5-{3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxa­diazol-3-yl)phen­oxy]prop­yl}-N-(11-hy­droxy­undec­yl)isoxazole-3-carboxamide hemihydrate
title Crystal structure of 5-{3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxa­diazol-3-yl)phen­oxy]prop­yl}-N-(11-hy­droxy­undec­yl)isoxazole-3-carboxamide hemihydrate
title_full Crystal structure of 5-{3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxa­diazol-3-yl)phen­oxy]prop­yl}-N-(11-hy­droxy­undec­yl)isoxazole-3-carboxamide hemihydrate
title_fullStr Crystal structure of 5-{3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxa­diazol-3-yl)phen­oxy]prop­yl}-N-(11-hy­droxy­undec­yl)isoxazole-3-carboxamide hemihydrate
title_full_unstemmed Crystal structure of 5-{3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxa­diazol-3-yl)phen­oxy]prop­yl}-N-(11-hy­droxy­undec­yl)isoxazole-3-carboxamide hemihydrate
title_short Crystal structure of 5-{3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxa­diazol-3-yl)phen­oxy]prop­yl}-N-(11-hy­droxy­undec­yl)isoxazole-3-carboxamide hemihydrate
title_sort crystal structure of 5-{3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxa­diazol-3-yl)phen­oxy]prop­yl}-n-(11-hy­droxy­undec­yl)isoxazole-3-carboxamide hemihydrate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4420136/
https://www.ncbi.nlm.nih.gov/pubmed/25995867
http://dx.doi.org/10.1107/S2056989015007367
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