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

Acta Crystallographica Section E: Crystallographic Communications

Faizi, M.S.H.¹  Malysheva, M.L.²  Dege, N.³ 

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

关键词: CRYSTAL STRUCTURE;    8-HYDROXYJULOLIDINE;    JULOLIDINE;    HYDROGEN BONDING;   

DOI  :  10.1107/S2056989017005886

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

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.

【 授权许可】

CC BY