Park Hyunjin, Choi Myong Yong, Moon Cheol Joo, Kim Tae Ho
Department of Chemistry (BK21 plus) and Research Institute of Natural Sciences, Gyeongsang National University, Jinju 52828, Republic of Korea.
Acta Crystallogr E Crystallogr Commun. 2017 Aug 25;73(Pt 9):1372-1374. doi: 10.1107/S2056989017012142. eCollection 2017 Sep 1.
The title compound, CHNOS {systematic name: 6-[2-(cyclo-hexyl-sulfan-yl)eth-yl]-5-pyrrolo-[3,4-]pyridine-5,7(6)-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) Å] inter-action with neighbouring mol-ecules to generate a ladder structure along the -axis direction. The ladders are linked by weak C-O⋯π [O⋯ring centroid = 3.330 (2) Å] inter-actions, resulting in sheets extending parallel to the plane. The mol-ecular structure is broadly consistent with theoretical calculations performed by density functional theory (DFT).
标题化合物CHNOS {系统名称：6-[2-(环己基硫烷基)乙基]-5-吡咯并[3,4-]吡啶-5,7(6)-二酮}，由吡啶-2,3-二甲酸酐（同义词：喹啉酸酐）与2-(环己基硫烷基)乙胺反应制得。环己基环的平均平面与喹啉酸酰亚胺环之间的二面角为25.43 (11)°。在晶体中，每个分子与相邻分子形成两个C-H⋯O氢键和一个弱C-O⋯π [O⋯环心 = 3.255 (2) Å]相互作用，沿轴方向生成一个梯状结构。这些梯状结构通过弱C-O⋯π [O⋯环心 = 3.330 (2) Å]相互作用相连，形成平行于平面延伸的片层。分子结构与密度泛函理论(DFT)进行的理论计算大致一致。
