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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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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. |
format | Online Article Text |
id | pubmed-4420136 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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