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

Acta Crystallographica. Section E, Crystallographic Communications
Md Serajul Haque FaiziMaria 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.

References

Dec 25, 2007·Acta Crystallographica. Section A, Foundations of Crystallography·George M Sheldrick
Jan 1, 2009·Acta Crystallographica. Section E, Structure Reports Online·Min LiangMark Maroncelli
Oct 8, 2011·Acta Crystallographica. Section C, Crystal Structure Communications·Michael T KirchnerGautam R Desiraju
Mar 15, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Seul Ah LeeCheal Kim
Jan 27, 2015·Chemical Communications : Chem Comm·Adela NanoRaymond Ziessel
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward
Oct 18, 2016·Acta Crystallographica. Section E, Crystallographic Communications·Md Serajul Haque FaiziVadim A Potaskalov
Jan 14, 2017·Acta Crystallographica. Section E, Crystallographic Communications·Md Serajul Haque FaiziIrina A Golenya

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