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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 FaiziNecmi DegeMaria L Malysheva
Published in: Acta crystallographica. Section E, Crystallographic communications (2017)
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.
Keyphrases
  • crystal structure
  • density functional theory
  • solid state
  • molecular dynamics
  • single molecule
  • mass spectrometry
  • visible light
  • transition metal