Abstract
The conformations of 1,4,5,7-tetrahydro-3 H-2,6-benzodithionin-4-spiro-(1′-cyclobutane), -(3′-oxacylobutane) and -(cyclopentane) have been determined by X-ray analysis and are compared with previous low-temperature NMR results and with MM2 calculations. Significant changes in bond lengths and torsion angles of the nine-membered ring may be due to differences in intramolecular strain and molecular packing. X-ray data revealed conformational similarities in spite of different substituents. MM2 calculations have shown that the solid-state conformation is close to the most stable of the twelve minimum-energy conformations found for the parent compound without substituents.
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