International Journal of Applied Research
Vol. 2, Issue 9, Part G (2016)
Comparative crystallographic x-ray analysis of three photoactive furanocoumarins
The molecular and crystal structure of imperatorin, phellopterin and rutaretin have been determined by using crystallographic and computational techniques. The compound of imperatorin crystallizes in triclinic space group P1 ̅ with unit cell parameters a=11.1150(10)Å, b=11.8240(10)Å, c=11.9290(10)Å, α=64.90(1)°, β=83.53(1) °, γ=89.25(1) °. The compound of phellopterin crystallizes in triclinic space group P1with unit cell parameters a=8.431(3)Å, b=8.947(3)Å, c=11.125(4)Å, α=64.11(5)°, β=71.13(5) °, γ=78.04(5) °. The compound of rutaretin crystallizes in monoclinic space group C2 with unit cell parameters a=24.616(8)Å, b=8.186(3)Å, c=6.632(2)Å, β=103.99(2) °. The number of molecules per unit cell is 4 for imperatorin and rutaretin and 2 for phellopterin. The crystal structure of imperatorin has two asymmetric molecule whereas phellopterin and rutaretin have one asymmetric molecule. The final R-factor for (imperatorin) is 0.0431, (phellopterin) 0.0592 and (rutaretin) 0.0356. All the three molecules exhibit intra and inter C-H...O hydrogen bonding. A comparative crystallographic analysis of these three photoactive furanocoumarins is reported in this paper.
How to cite this article:
Bandhan Sharma. Comparative crystallographic x-ray analysis of three photoactive furanocoumarins. Int J Appl Res 2016;2(9):470-473.