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首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure of N-[2-(cyclo-hexyl-sulfan-yl)eth-yl]quinolinic acid imide
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Crystal structure of N-[2-(cyclo-hexyl-sulfan-yl)eth-yl]quinolinic acid imide

机译：N- [2-（环己基-硫烷基-乙基）乙基]基喹啉酰亚胺的晶体结构

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摘要

The title compound, C15H18N2O2S {systematic name: 6-[2-(cyclo-hexyl-sulfan-yl)eth-yl]-5H-pyrrolo-[3,4-b]pyridine-5,7(6H)-dione}, was obtained from the reaction of pyridine-2,3-di-carb-oxy-lic anhydride (synonym: quinolinic anhydride) with 2-(cyclo-hexyl-sulfan-yl)ethyl-amine. The dihedral angle between the mean plane of the cyclo-hexyl ring and the quinolinic acid imide ring is 25.43?(11)°. In the crystal, each mol-ecule forms two C—H?O hydrogen bonds and one weak C—O?π [O?ring centroid = 3.255?(2)??] inter-action with neighbouring mol-ecules to generate a ladder structure along the b-axis direction. The ladders are linked by weak C—O?π [O?ring centroid = 3.330?(2)??] inter-actions, resulting in sheets extending parallel to the ab plane. The mol-ecular structure is broadly consistent with theoretical calculations performed by density functional theory (DFT).
机译：标题化合物，C15H18N2O2S {系统名称：6- [2-（环-己基-硫烷基-乙基）乙基] -5H-吡咯烷-[3,4-b]吡啶-5,7（6H）-二酮}由吡啶-2，3-二-碳-氧-酸酐（同义词：喹啉酸酐）与2-（环己基-硫代-基）乙胺的反应获得。环己基环的平均平面与喹啉酰亚胺环之间的二面角为25.43°（11）°。在晶体中，每个分子团与相邻分子团形成两个CHHO氢键和一个弱C-Oππ[O-ring质心= 3.255？（2）??]相互作用。沿b轴方向的梯形结构。梯形图通过弱的C-Oππ[O-ring质心= 3.330？（2）??]相互作用而链接，从而导致薄片平行于ab平面延伸。分子结构与由密度泛函理论（DFT）进行的理论计算基本一致。

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