Rivera Augusto, Miranda-Carvajal Ingrid, Osorio Héctor Jairo, Ríos-Motta Jaime, Bolte Michael
Universidad Nacional de Colombia, Sede Bogotá, Facultad de Ciencias, Departamento de Química, Cra 30 No. 45-03, Bogotá, Código Postal 111321, Colombia.
Universidad Nacional de Colombia, Sede Manizales, Colombia.
Acta Crystallogr Sect E Struct Rep Online. 2014 May 21;70(Pt 6):o687-8. doi: 10.1107/S1600536814010769. eCollection 2014 Jun 1.
The asymmetric unit of the title compound, C28H42N2O5·H2O, consists of one half of the organic mol-ecule and one half-mol-ecule 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-hy-droxy-benzyl 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 mol-ecular structure features two intra-molecular phenolic O-H⋯N hydrogen bonds with graph-set motif S(6). In the crystal, mol-ecules are connected via O-H⋯O hydrogen bonds into zigzag chains running along the a-axis direction.
标题化合物C28H42N2O5·H2O的不对称单元由有机分子的一半和半个水分子组成，二者均位于一个穿过中心C原子和杂环体系羟基的镜面上。中心环上的羟基在两个等占有率位置上无序分布。六元环呈椅式构象，2-羟基苄基取代基占据空间上更有利的赤道位置。芳环与杂环的平均平面形成75.57 (9)°的二面角。两个芳环之间的二面角为19.18 (10)°。分子结构具有两个分子内酚羟基O-H⋯N氢键，其图形集模式为S(6)。在晶体中，分子通过O-H⋯O氢键连接成沿a轴方向延伸的锯齿链。
