Isolation,characterization,crystalstructure, freeradicalscavenging-andcomputational studiesof...

Agunbiade, Rachael Y. ; Jasinski, Jerry P. ; Millikan, Sean P. ; Sanusi, K ; Ceylan, Ü ; Fadare, Olatomide A. ; Obafemi, Craig A. ; Yilmaz, Y (5/13/2017)

International Journal of Molecular Structure, Vol. 2017, 396-405 p.


A new crystallographic form of a pure xanthenedione derivative (110), C22H24O3, was isolated from thehexane extract of the seeds ofGarcinia kola. The structure of the compound was determined on the basisof FTIR and NMR spectroscopy and confirmed by single-crystal X-ray diffraction analysis. The compoundcrystallized as C22H24O3H2OH3OþCl , as the result of the extraction process, adopts monoclinic, spacegroup P21/n (no. 14) and is stabilized by OWeH/OW, OWeH/Cl, CeH/OW, CeH/Cl intramolecularhydrogen bonds and weak OWeH/O, CeH/O, intermolecular interactions forming a 3-D supramo-lecular structure. The molecular property of the pure xanthene derivative, C22H24O3, has also beeninvestigated using the density functional theory (DFT) method. The calculated IR,1H and13C data werefound to be in good agreement with experimental values. The compound C22H24O3showed weak DPPHradical scavenging activity with IC50value of 2.37±0.08 mg/ml.