Supramolecular structure of phellopterin isolated from the roots of heracleum thomsoni: A furanocoumarin

Abstract

The crystal structure of phellopterin has been determined by X-ray diffraction method. The compound crystallizes in the triclinic space group P1 with unit cell parameters: a = 8.431(3) Å, b = 8.947(3) Å, c = 11.125(4) Å, α = 69.11(5)°, β = 71.13(5)º and γ = 78.04(5) º, Z = 2, V=737.9(4) ų. The structure has been solved by direct methods and refined to reliability index of 0.059. The molecules of phellopterin are linked by paired C-H...O hydrogen bond. The face to face π... π stacking interactions link the planar tricyclic moiety with one another and pack in parallel arrangements.