Title of article
Crystal structure of 1,3-bis(3-tert-butyl-2-hydroxy-5-methylbenzyl)-1,3-diazinan-5-ol monohydrate
Author/Authors
Rivera, Augusto Universidad Nacional de Colombia, Sede Bogotá - Facultad de Ciencias - Departamento de Química, Colombia , Miranda-Carvajal, Ingrid Universidad Nacional de Colombia, Sede Bogotá - Facultad de Ciencias - Departamento de Química, Colombia , Rı os Mottaa, Jaime Universidad Nacional de Colombia, Sede Bogotá - Facultad de Ciencias - Departamento de Química, Colombia , Bolte, Michael Institut für Anorganische Chemie - J. W. Goethe-Universität Frankfurt, Germany
Pages
11
From page
1
To page
11
Abstract
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).
Keywords
crystal structure , hexahydropyrimidine , hydrogen bond , 1,3-diazinane
Journal title
Acta Crystallographica Section E: Crystallographic Communications
Serial Year
2016
Record number
2618866
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