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

Md Serajul Haque Faizi; Necmi Dege; Maria L Malysheva

doi:10.1107/S2056989017005886

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 Crystallogr E Crystallogr Commun. 2017 Apr 28;73(Pt 5):791-794. doi: 10.1107/S2056989017005886. eCollection 2017 May 1.

Authors

Md Serajul Haque Faizi¹, Necmi Dege², Maria L Malysheva³

Affiliations

¹ Department of Chemistry, College of Science, Sultan Qaboos University, PO Box 36 Al-Khod 123, Muscat, Oman.
² Ondokuz Mayıs University, Arts and Sciences Faculty, Department of Physics, 55139 Samsun, Turkey.
³ Department of Chemistry, Taras Shevchenko National University of Kyiv, 64, Vladimirska Str., Kiev 01601, Ukraine.

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.

Keywords: 8-hydroxyjulolidine; crystal structure; hydrogen bonding; julolidine.