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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...

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Autores principales: Rivera, Augusto, Miranda-Carvajal, Ingrid, Ríos-Motta, Jaime, Bolte, Michael
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
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).
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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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