Volume 60, Issue 5 pp. o733-o735

(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

First published: 14 May 2004
Giuseppe Bruno, e-mail: [email protected]

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.

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