1,3-Bis(3-tert-butyl-2-hydroxy-5-methoxybenzyl)hexahydropyrimidin-5-ol monohydrate

• Main Authors: Augusto Rivera, Ingrid Miranda-Carvajal, Héctor Jairo Osorio, Jaime Ríos-Motta, Michael Bolte
• Format: Article
• Language: English
• Published: International Union of Crystallography 2014-06-01
• Series: Acta Crystallographica Section E
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S1600536814010769

The asymmetric unit of the title compound, C28H42N2O5·H2O, consists of one half of the organic molecule and one half-molecule of water, both of which are located on a mirror plane which passes through the central C atoms and the hydroxyl group of the heterocyclic system. The hydroxyl group at the central ring is disordered over two equally occupied positions. The six-membered ring adopts a chair conformation, and the 2-hydroxybenzyl substituents occupy the sterically preferred equatorial positions. The aromatic rings make dihedral angles of 75.57 (9)° with the mean plane of the heterocyclic ring. The dihedral angle between the two aromatic rings is 19.18 (10)°. The molecular structure features two intramolecular phenolic O—H...N hydrogen bonds with graph-set motif S(6). In the crystal, molecules are connected via O—H...O hydrogen bonds into zigzag chains running along the a-axis direction.