X-Ray study of the molecular structure of 4-demethylhasubanonine p-bromobenzenesulphonate

Abstract

Elucidation of the crystal structure of the title ester has established the parent alkaloid to be 4-demethylhasubanonine. In the alkaloid molecule, the five-membered ring containing the nitrogen atom has an envelope conformation with C(14) out-of-plane. The S–OC bond of the p-bromobenzenesulphonyl group is steeply inclined to the bromobenzene plane, and the conformation about the S–OC bond is gauche. The crystals are orthorhombic, space group P2₁2₁2₁, Z= 4 in a cell of dimensions a= 8·52, b= 24·23, c= 12·60 Å. The structure was solved by Patterson and Fourier methods from photographic data and refined by least-squares techniques to R 11·3% for 1783 independent reflections.