Molecular Crystals and Liquid Crystals, Vol.625, No.1, 212-220, 2016
Crystal structure, spectroscopic properties, and DFT studies of 2-(2-hydroxyphenyl)benzo[d]oxazole-6-carbaldehyde
The title compound 2-(2-hydroxyphenyl)benzo[d]oxazole-6-carbaldehyde (1a) was synthesized and characterized by single-crystal X-ray diffraction. Compound 1a possesses intramolecular C-H center dot center dot center dot O and O-H center dot center dot center dot N hydrogen bonds, which generate S(5) and S(6) rings, respectively. Intermolecular pi-pi stacking is observed in the crystal structure, which links a pair of molecules into a cyclic centrosymmetric dimer. The crystal structure is further stabilized by three different intermolecular C-H center dot center dot center dot O hydrogen bonds, which link the molecules into a continuous three-dimensional framework. Its spectroscopic properties and complementary density functional theory (DFT) calculations are also reported.