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

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 intra-molecular 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 mol-ecules 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).

SUBMITTER: Rivera A

PROVIDER: S-EPMC5120723 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature

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

Rivera Augusto A Miranda-Carvajal Ingrid I Ríos-Motta Jaime J Bolte Michael M

Acta crystallographica. Section E, Crystallographic communications 20160831 Pt 9

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 intra-molecular 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 mol-ecules into col ...[more]

PMID: 27920933

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