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首页> 外文期刊>Journal of chemical crystallography >Two Related Thienoquinolizidines and Their Crystal, Molecular Structure and Electronic Properties
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Two Related Thienoquinolizidines and Their Crystal, Molecular Structure and Electronic Properties

机译：两个相关的噻吩喹啉及其晶体，分子结构和电子性质

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摘要

Two crystals of quinolizidine compounds; systematic name: (rac)-(7,8,9,9a)-tetrahydro-4H-thieno[2,3-b]quinolizine-6,10-dione, (I), and (rac)-(9a,10)-10-hydroxy-8,9,9a,10-tetrahydro-4H-thieno[2,3-b]quinolizin-6(7H)-one, (II), have been compared and characterized by single-crystal X-ray diffraction and electronic analysis. N-heterocyclic rings in both structures are not planar and adopt a half-chair conformation. The molecules of (I) are linked via weak C-H...O hydrogen bonds into chains along c axis. While the crystal stacks in compound (II) are formed by strong O-H...O hydrogen bonds the molecules link into infinite zig-zag chains along the b axis. In both crystal structures, pi-pi stacking and C-H...pi interactions are also observed. Calculation of the net atomic charges shows that O atoms in both compounds carry a relatively large negative charges, in comparison with the corresponding H atoms. Crystal, molecular and electronic structures of these compounds, which are influenced by hydrogen-bonded assemblies in the molecular crystals, are discussed in detail.
机译：喹硫氨酸化合物的两个晶体;系统名称:( RAC） - （7,8,9,9a）-tetrahydro-4h-thieno [2,3-b]喹啉-6,10-二酮，（i）和（RAC） - （9a，10 ）-10-羟基-8,9,9a，10-四氢-4h-thieno [2,3-b]喹啉-6（7h） - （ii）已经进行了比较，并通过单晶x-表征射线衍射和电子分析。两种结构中的N-杂环不平面并采用半椅子构象。 （i）的分子通过弱的C-H ... O氢键连接到沿C轴链中。虽然化合物（II）中的晶体堆叠通过强O-H ... O氢键合成沿B轴键入Infinite Zig-Zag链中。在晶体结构中，还观察到PI-PI堆叠和C-H ... PI相互作用。净原子电荷的计算表明，与相应的H原子相比，两种化合物中的O原子携带相对大的负电荷。这些化合物的晶体，分子和电子结构，其受到分子晶体中的氢键组件的影响。

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