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

  • 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.

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Author:Augusto RiveraORCiD, Ingrid Johanna Miranda CarvajalORCiD, Héctor Jairo OsorioORCiD, Jaime Ríos-MottaORCiD, Michael BolteORCiD
Parent Title (English):Acta Crystallographica. Section E, Crystallographic communications
Publisher:International Union of Crystallography
Place of publication:Chester
Document Type:Article
Year of Completion:2014
Year of first Publication:2014
Publishing Institution:Universitätsbibliothek Johann Christian Senckenberg
Release Date:2023/09/20
Page Number:10
First Page:o687
Last Page:o688
Institutes:Biochemie, Chemie und Pharmazie / Biochemie und Chemie
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Licence (German):License LogoCreative Commons - Namensnennung 2.0