Crystal structure of 1,3-bis(3-tert-butyl-2-hydroxy-5-methylbenzyl)-1,3-diazinan-5-ol monohydrate

  • In the title hydrate, C28H42N2O3·H2O, 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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Author:Augusto RiveraORCiD, Ingrid Johanna Miranda CarvajalORCiD, Jaime Ríos-MottaORCiD, Michael BolteORCiD
URN:urn:nbn:de:hebis:30:3-428810
URL:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5120723
DOI:https://doi.org/10.1107/S2056989016013645
ISSN:2056-9890
Pubmed Id:https://pubmed.ncbi.nlm.nih.gov/27920933
Parent Title (English):Acta crystallographica. Section E, Crystallographic communications
Publisher:International Union of Crystallography
Place of publication:Chester
Contributor(s):Jim Simpson
Document Type:Article
Language:English
Date of Publication (online):2017/02/23
Date of first Publication:2016/08/24
Publishing Institution:Universitätsbibliothek Johann Christian Senckenberg
Release Date:2017/02/23
Tag:1,3-diazinane; crystal structure; hexa­hydro­pyrimidine; hydrogen bond
Volume:72
Issue:Pt 9
Page Number:11
First Page:1353
Last Page:1355
Note:
This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
HeBIS-PPN:45096759X
Institutes:Biochemie, Chemie und Pharmazie / Biochemie und Chemie
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Sammlungen:Universitätspublikationen
Licence (German):License LogoCreative Commons - Namensnennung 2.0

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