Maharramov Abel M, Ismiev Arif I, Rashidov Bahruz A, Askerov Rizvan K, Potekhin Konstantin A
Baku State University, Baku, Z. Khalilov St 23, AZ-1148, Azerbaijan.
Acta Crystallogr Sect E Struct Rep Online. 2013 Jan 1;69(Pt 1):o99. doi: 10.1107/S1600536812050581. Epub 2012 Dec 15.
The title mol-ecule, C21H25NO7, has four stereogenic centres and crystallized as a racemate. It consists of enanti-omeric pairs with the relative configuration rac-(1R*,2S*,3R*). The cyclo-hexenone ring adopts an envelope conformation; the dimethyl-substituted C atom lies 0.640 (1) Å out of the mean plane formed by the rest of the ring atoms (r.m.s. deviation = 0.016 Å). The oxacyclo-hexene ring adopts a half-chair conformation, the hy-droxy- and carboxyl-substituted C atoms lying -0.336 (1) and 0.419 (1) Å, respectively, out of the mean plane formed by the rest of the ring atoms (r.m.s. deviation = 0.002 Å). In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into a chain along the c-axis direction.
标题分子C₂₁H₂₅NO₇有四个手性中心,以外消旋体形式结晶。它由对映体对组成,相对构型为rac-(1R*,2S*,3R*)。环己烯酮环呈信封构象;二甲基取代的C原子偏离由环上其余原子形成的平均平面0.640 (1) Å(均方根偏差 = 0.016 Å)。氧杂环己烯环呈半椅式构象,羟基和羧基取代的C原子分别偏离由环上其余原子形成的平均平面-0.336 (1) Å和0.419 (1) Å(均方根偏差 = 0.002 Å)。在晶体中,O—H⋯O氢键将分子沿c轴方向连接成链。