The crystal structure of monobromodehydrobispulegone

Abstract

Crystals of monobromodehydrobispulegone, C20H27BrO, are orthorhombic, space group P2~2121, with four molecules per unit cell. The lattice constants are: a = 11.656 (2), b = 11.669 (2), c = 12.766 (2)/~. The crystal structure has been solved by the heavy-atom technique and refined by the full-matrix least-squares method. The final R index for 692 independent observed reflexions is 0.107. The molecule shows stress in the pentagonal ring. In the cyclohexane ring the oxygen and bromine substituents appear to be coplanar and the methyl substituent is in an axial position. The molecular packing shows no remarkable directional features.