Gelbrich Thomas, Rossi Denise, Griesser Ulrich J
Institute of Pharmacy, University of Innsbruck, Innrain 52, 6020 Innsbruck, Austria.
Acta Crystallogr Sect E Struct Rep Online. 2010 Sep 30;66(Pt 10):o2688. doi: 10.1107/S1600536810038651.
THE ASYMMETRIC UNIT OF THE TITLE COMPOUND [SYSTEMATIC NAME: 5-(1-bromo-prop-2-en-1-yl)-5-sec-butyl-pyrimidine-2,4,6-trione 1,4-dioxane hemisolvate], C(11)H(15)BrN(2)O(3)·0.5C(4)H(8)O(2), contains one half-mol-ecule of 1,4-dioxane and one mol-ecule of butallyl-onal, with an almost planar barbiturate ring [largest deviation from the mean plane = 0.049 (5) Å]. The centrosymmetric dioxane mol-ecule adopts a nearly ideal chair conformation. The barbiturate mol-ecules are linked together by an N-H⋯O hydrogen bond, giving a single-stranded chain. Additionally, each dioxane mol-ecule acts as a bridge between two anti-parallel strands of hydrogen-bonded barbiturate mol-ecules via two hydrogen bonds, N-H⋯O(dioxane)O⋯H-N. Thus, a ladder structure is obtained, with the connected barbiturate mol-ecules forming the 'stiles' and the bridging dioxane mol-ecules the 'rungs'.
标题化合物[系统命名：5-(1-溴-2-丙烯-1-基)-5-仲丁基嘧啶-2,4,6-三酮1,4-二氧六环半溶剂化物]，化学式为C(11)H(15)BrN(2)O(3)·0.5C(4)H(8)O(2)，其不对称单元包含半个1,4-二氧六环分子和一个丁烯醛分子，巴比妥酸环几乎呈平面状[与平均平面的最大偏差 = 0.049 (5) Å]。中心对称的二氧六环分子采用近乎理想的椅式构象。巴比妥酸分子通过N-H⋯O氢键连接在一起，形成单链。此外，每个二氧六环分子通过两个氢键N-H⋯O(二氧六环)O⋯H-N，在两条反平行的氢键连接的巴比妥酸分子链之间起到桥梁作用。因此，得到一种梯状结构，相连的巴比妥酸分子形成“梯级”，而桥连的二氧六环分子形成“梯级横档”。
