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Crystal structure of 1,3-bis(3-tert-butyl-2-hydroxy-5-methylbenzyl)-1,3-diazinan-5-ol monohydrate
In the title hydrate, C(28)H(42)N(2)O(3)·H(2)O, the central 1,3-diazinan-5-ol ring adopts a chair conformation with the two benzyl substituents equatorial and the lone pairs of the N atoms axial. The dihedral angle between the aromatic rings is 19.68 (38)°. There are two intramolecular O—H⋯N hydrog...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5120723/ https://www.ncbi.nlm.nih.gov/pubmed/27920933 http://dx.doi.org/10.1107/S2056989016013645 |
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author | Rivera, Augusto Miranda-Carvajal, Ingrid Ríos-Motta, Jaime Bolte, Michael |
author_facet | Rivera, Augusto Miranda-Carvajal, Ingrid Ríos-Motta, Jaime Bolte, Michael |
author_sort | Rivera, Augusto |
collection | PubMed |
description | In the title hydrate, C(28)H(42)N(2)O(3)·H(2)O, the central 1,3-diazinan-5-ol ring adopts a chair conformation with the two benzyl substituents equatorial and the lone pairs of the N atoms axial. The dihedral angle between the aromatic rings is 19.68 (38)°. There are two intramolecular O—H⋯N hydrogen bonds, each generating an S(6) ring motif. In the crystal, classical O—H⋯O hydrogen bonds connect the 1,3-diazinane and water molecules into columns extending along the b axis. The crystal structure was refined as a two-component twin with a fractional contribution to the minor domain of 0.0922 (18). |
format | Online Article Text |
id | pubmed-5120723 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-51207232016-12-05 Crystal structure of 1,3-bis(3-tert-butyl-2-hydroxy-5-methylbenzyl)-1,3-diazinan-5-ol monohydrate Rivera, Augusto Miranda-Carvajal, Ingrid Ríos-Motta, Jaime Bolte, Michael Acta Crystallogr E Crystallogr Commun Research Communications In the title hydrate, C(28)H(42)N(2)O(3)·H(2)O, the central 1,3-diazinan-5-ol ring adopts a chair conformation with the two benzyl substituents equatorial and the lone pairs of the N atoms axial. The dihedral angle between the aromatic rings is 19.68 (38)°. There are two intramolecular O—H⋯N hydrogen bonds, each generating an S(6) ring motif. In the crystal, classical O—H⋯O hydrogen bonds connect the 1,3-diazinane and water molecules into columns extending along the b axis. The crystal structure was refined as a two-component twin with a fractional contribution to the minor domain of 0.0922 (18). International Union of Crystallography 2016-08-31 /pmc/articles/PMC5120723/ /pubmed/27920933 http://dx.doi.org/10.1107/S2056989016013645 Text en © Rivera 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 Rivera, Augusto Miranda-Carvajal, Ingrid Ríos-Motta, Jaime Bolte, Michael Crystal structure of 1,3-bis(3-tert-butyl-2-hydroxy-5-methylbenzyl)-1,3-diazinan-5-ol monohydrate |
title | Crystal structure of 1,3-bis(3-tert-butyl-2-hydroxy-5-methylbenzyl)-1,3-diazinan-5-ol monohydrate |
title_full | Crystal structure of 1,3-bis(3-tert-butyl-2-hydroxy-5-methylbenzyl)-1,3-diazinan-5-ol monohydrate |
title_fullStr | Crystal structure of 1,3-bis(3-tert-butyl-2-hydroxy-5-methylbenzyl)-1,3-diazinan-5-ol monohydrate |
title_full_unstemmed | Crystal structure of 1,3-bis(3-tert-butyl-2-hydroxy-5-methylbenzyl)-1,3-diazinan-5-ol monohydrate |
title_short | Crystal structure of 1,3-bis(3-tert-butyl-2-hydroxy-5-methylbenzyl)-1,3-diazinan-5-ol monohydrate |
title_sort | crystal structure of 1,3-bis(3-tert-butyl-2-hydroxy-5-methylbenzyl)-1,3-diazinan-5-ol monohydrate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5120723/ https://www.ncbi.nlm.nih.gov/pubmed/27920933 http://dx.doi.org/10.1107/S2056989016013645 |
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