Synthesis, crystal structure, and DFT of (R)-2-(8-hydroxy-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl) acetonitrile

(R)-2-(8-Hydroxy-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl)acetonitrile is an organic intermediate that can be obtained in one step of the nucleophilic reaction. Its structure was confirmed by H-1 NMR, C-13 NMR, MS, and FTIR spectroscopy. Its precise structure was verified by single crystal X-ray diffraction analysis. The DFT was used to further calculate and optimize the molecular structure of the target compound and compared it with the resulting X-ray values. The results show that the structures obtained by the two methods are similar. In addition, the frontier molecular orbital of the title compound was studied, and the molecular electrostatic potential also analyzed to explore physicochemical properties.