The crystal and molecular structure of picrotoxinin

Abstract

X-ray analysis has defined the conformational detail in crystals of picrotoxinin, C15H1606. Crystals are monoclinic: space group PZ1, a 7.719(1), b 12.004(3), c 14.693(4), Ǻ β 98.06(1)7#176; and Z 4. The structure was solved by direct methods with diffractometer data measured with Cu Kα radiation. Refinement converged at R 0.037 for the 2220 observed terms. The two molecules in the asymmetric unit have essentially identical conformations consistent with one of the two alternative low energy conformations deduced from classical potential energy and molecular orbital calculations.