Acta Cryst. (2004). E60, o733-o735  [ doi:10.1107/S1600536804007366 ]

(8aR,SS)-Dimethyl 3,5,6,7,8,8a-hexahydro-4-{[(1S)-exo-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl]methylsulfinyl}-1,2-naphthalenedicarboxylate

G. Bruno, A. Rotondo, F. Nicoló, M. C. Aversa, A. Barattucci, P. Bonaccorsi and P. Giannetto

Abstract: The title compound, C₂₄H₃₄O₆S, (I), is an enantiopure sulfinyl adduct, prepared via stereocontrolled Diels-Alder cycloaddition. The solid-state structure of (I) has been determined at room temperature by single-crystal X-ray diffraction. It is chemically similar to other cited structures; however, it presents a peculiar packing arrangement. Ab initio, density-functional theory (DFT) and semi-empirical (AM1, PM3 and PM5) full-geometry optimizations were carried out for (I). Calculated values of the structural parameters have been compared with those obtained by X-ray crystallography.

Online 9 April 2004

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