화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals, Vol.623, No.1, 358-364, 2015
N-Carbamoyl-Piperidine-4-Carboxylic Acid: An X-ray and Density Functional Tight-Binding Studies
The compound N-carbamoyl-piperidine-4-carbocylic acid was synthesized and characterized by FT-IR and NMR spectra. Its molecular structure was solved by single crystal X-ray diffraction and compared with DFTB (density-functional tight-binding) theoretical calculations in the solid state. In the title compound, C7H12N2O3, the piperidine ring adopts a chair conformation. The mean plane between the carboxylate and the ureid groups make a dihedral angle of 35.3(3)degrees. The structure is stabilized by intermolecular O-H center dot center dot center dot O, N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds in a three-dimensional network.