International Journal of Applied Research
Vol. 3, Issue 7, Part O (2017)
Structure-activity-relationship and crystallographic analysis of 9-hydroxy-2-(2-hydroxypropan-2-yl)-2,3 dihydro-7H-furo[3,2-g]benzopyran-7-one
The title compound C14H14O5, is a furanocoumarin [systematic name: 9-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-7H-furo[3,2-g]benzopyran-7-one], which was isolated from the seeds of Apiumgraveolens (Umbelliferae), a weed cultivated in several parts of India. The compound crystallizes into monoclinic space group C2 with unit cell parameters a = 24.616(8) Å, b = 8.186(3) Å, c = 6.632(2) Å, = 103.99(2) , Z = 4. The structure was refined by full matrix least -squares to a final R value of 0.0356 for 2216 observed reflection. The molecules are linked by O-H…O hydrogen bonds into chains and these chains are linked into sheets by C-H…O hydrogen bonds. There are also π…π interactions among the molecules which links the sheet into supramolecular structure. Structure activity predictions have been identified on the basis of structural fragments. In this compound the value of Pa (Probability of activity) is very large as compared to Pi (Probability of inactivity) for Antioxidant, Anti-inflammatory and Respiratory analeptic which shows the positive influence of these descriptions.
How to cite this article:
Bandhan Sharma. Structure-activity-relationship and crystallographic analysis of 9-hydroxy-2-(2-hydroxypropan-2-yl)-2,3 dihydro-7H-furo[3,2-g]benzopyran-7-one. Int J Appl Res 2017;3(7):1006-1010.