Robinson Tony V, Taylor Dennis K, Tiekink Edward R T
Acta Crystallogr Sect E Struct Rep Online. 2009 Dec 24;66(Pt 1):o247. doi: 10.1107/S1600536809054762.
The title compound, C(14)H(21)BrO(3), comprises a seven- (C(7)) and three six-membered (1 × O(2)C(4) and 2 × C(6)) rings, and each adopts a conformation based on a chair. Stability to the mol-ecular structure is afforded by an intra-molecular O-H⋯Br hydrogen bond. In the crystal structure, mol-ecules are arranged into a helical supra-molecular chain along the b axis, linked by C-H⋯O inter-actions, where the O-atom acceptor is one of the dioxane O atoms. The crystal studied was found to be a racemic twin. The major component was present 94% of the time.
标题化合物C(14)H(21)BrO(3)由一个七元环(C(7))和三个六元环(1个O(2)C(4)环和2个C(6)环)组成,每个环均呈椅式构象。分子内的O-H⋯Br氢键赋予了分子结构稳定性。在晶体结构中,分子沿b轴排列成螺旋超分子链,通过C-H⋯O相互作用连接,其中O原子受体是二氧六环的O原子之一。所研究的晶体为外消旋孪晶。主要组分占比94%。