Crystal structure of 1,3-bis-(3--butyl-2-hy-droxy-5-methyl-benz-yl)-1,3-diazinan-5-ol monohydrate.

Acta Crystallogr E Crystallogr Commun

Institut für Anorganische Chemie, J. W. Goethe-Universität Frankfurt, Max-von Laue-Strasse 7, 60438 Frankfurt/Main, Germany.

Published: September 2016

In the title hydrate, CHNO·HO, 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 intra-molecular O-H⋯N hydrogen bonds, each generating an (6) ring motif. In the crystal, classical O-H⋯O hydrogen bonds connect the 1,3-diazinane and water mol-ecules into columns extending along the 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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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5120723PMC
http://dx.doi.org/10.1107/S2056989016013645DOI Listing

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