Title of article :
Crystal structure and DFT study of 8-hydroxy-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinoline-9-carbaldehyde
Author/Authors :
Haque Faizi, Md. Serajul Department of Chemistry - College of Science - Sultan Qaboos University, Oman , Dege, Necmi Ondokuz Mayıs University - Arts and Sciences Faculty - Department of Physics, Turkey , Malysheva, Maria L. Department of Chemistry - Taras Shevchenko National University of Kyiv, Ukraine
Abstract :
In the title compound, C13H15NO2, the fused non-aromatic rings of the julolidine moiety adopt envelope conformations. The hydroxy group forms an intramolecular hydrogen bond to the aldehyde O atom, generating an S(6) ring motif. Weak intermolecular 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 molecular structure in the solid state.
Keywords :
crystal structure , 8-hydroxyjulolidine , julolidine , hydrogen bonding
Journal title :
Acta Crystallographica Section E: Crystallographic Communications
