Crystal structure and DFT study of 8-hy-droxy-1,2,3,5,6,7-hexa-hydro-pyrido[3,2,1- ij]quinoline-9-carbaldehyde

8-羟基-1,2,3,5,6,7-六氢吡啶并[3,2,1-ij]喹啉-9-甲醛的晶体结构和DFT研究

阅读:8
作者:Md Serajul Haque Faizi, Necmi Dege, Maria L Malysheva

Abstract

In the title compound, C13H15NO2, the fused non-aromatic rings of the julolidine moiety adopt envelope conformations. The hy-droxy group forms an intra-molecular hydrogen bond to the aldehyde O atom, generating an S(6) ring motif. Weak inter-molecular C-H⋯O hydrogen bonds help to stabilize the crystal structure. Density functional theory (DFT) optimized structures at the B3LYP/6-311 G(d,p) level are compared with the experimentally determined mol-ecular structure in the solid state.

特别声明

1、本页面内容包含部分的内容是基于公开信息的合理引用;引用内容仅为补充信息,不代表本站立场。

2、若认为本页面引用内容涉及侵权,请及时与本站联系,我们将第一时间处理。

3、其他媒体/个人如需使用本页面原创内容,需注明“来源:[生知库]”并获得授权;使用引用内容的,需自行联系原作者获得许可。

4、投稿及合作请联系:info@biocloudy.com。