Both compounds crystallize with two symmetry independent molecules, A and B. The 蟺-stacking is the main force stabilizing the pairs of centrosymmetric dimers, A鈰匒 and B鈰匓. These dimers interact via the intermolecular CH鈰疧 and CH鈰€ hydrogen bonds forming three-dimensional supramolecular frameworks which are nearly isostructural. The MP2 calculations reveal that the dimers of dipetalactone only slightly distort during the crystal formation as compared with those in the gas phase. The energy increase upon such a distortion was estimated as ca. 4 kcal mol鈭?. In addition, the binding energy for the dimer was found to be ca. 20 kcal mol鈭?.
Dipetalactone and its methyl derivative were examined for cytotoxicity as well as anti-HIV activity.