N-Carbamoyl-Piperidine-4-Carboxylic Acid: An X-ray and Density Functional Tight-Binding Studies

Abstract:

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)°. The structure is stabilized by intermolecular O-H···O, N-H···O and C-H···O hydrogen bonds in a three-dimensional network.

Año de publicación:

2015

Keywords:

• Crystal structure
• N-carbamoyl
• Hydrogen bonds
• DFTB calculation

Fuente:

scopus

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