Crystal structure and DFT study of 8-hydroxy-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinoline-9-carbaldehyde

Abstract

Supporting information: this article has supporting information at journals.iucr.org/eCrystal structure and DFT study of 8-hydroxy-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij] In the title compound, C 13 H 15 NO 2 , 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-HÁ Á ÁO 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.