Brito Iván, Bórquez Jorge, Simirgiotis Mario, Cárdenas Alejandro, López-Rodríguez Matías
Acta Crystallogr Sect E Struct Rep Online. 2012 Jan;68(Pt 1):o32-3. doi: 10.1107/S1600536811051221. Epub 2011 Dec 7.
The title compound, C(16)H(14)O(5)·2H(2)O [systematic name: 5-hy-droxy-2-(4-hy-droxy-phen-yl)-7-meth-oxy-chroman-4-one dihydrate], is a natural phytoalexin flavone isolated from the native chilean species Heliotropium taltalense and crystallizes with an organic mol-ecule and two water mol-ecules in the asymmetric unit. The 5-hy-droxy group forms a strong intra-molecular hydrogen bond with the carbonyl group, resulting in a six-membered ring. In the crystal, the components are linked by O-H⋯O hydrogen bonds, forming a three-dimensional network. The 4-hy-droxy-phenyl benzene ring is bonded equatorially to the pyrone ring, which adopts a slightly distorted sofa conformation. The title compound is the hydrated form of a previously reported structure [Shoja (1990 ▶). Acta Cryst. C46, 1969-1971]. There are only slight variations in the mol-ecular geometry between the two compounds.
标题化合物C(16)H(14)O(5)·2H(2)O [系统名称：5-羟基-2-(4-羟基苯基)-7-甲氧基色满-4-酮二水合物]是从智利本土物种塔尔塔尔天芥菜中分离得到的一种天然植物抗毒素黄酮，其不对称单元中含有一个有机分子和两个水分子。5-羟基与羰基形成一个强的分子内氢键，形成一个六元环。在晶体中，各组分通过O-H⋯O氢键相连，形成三维网络。4-羟基苯基苯环与吡喃酮环以赤道面方式相连，吡喃酮环呈略微扭曲的沙发构象。标题化合物是先前报道结构的水合物形式[Shoja (1990 ▶). Acta Cryst. C46, 1969 - 1971]。两种化合物之间的分子几何结构仅有细微差异。
