Crystal structure, spectroscopic properties, and DFT studies of 2-(2-hydroxyphenyl)benzo[d]oxazole-6-carbaldehyde

doi:10.1080/15421406.2015.1069465

Paper

Crystal structure, spectroscopic properties, and DFT studies of 2-(2-hydroxyphenyl)benzo[d]oxazole-6-carbaldehyde

Published Jan 22, 2016 · Kew-Yu Chen

Molecular Crystals and Liquid Crystals

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Abstract

Abstract 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···O and O–H···N hydrogen bonds, which generate S(5) and S(6) rings, respectively. Intermolecular π–π 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···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.

Study Snapshot

2-(2-hydroxyphenyl)benzo[d]oxazole-6-carbaldehyde (1a) has a crystal structure stabilized by three different C-H-O hydrogen bonds, exhibiting cyclic centrosymmetric dimerization and a continuous three-dimensional framework.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

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Crystal structure, spectroscopic properties, and DFT studies of 2-(2-hydroxyphenyl)benzo[d]oxazole-6-carbaldehyde

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