CONFORMATIONAL-ANALYSIS OF A 12-MEMBERED CROWN DITHIOETHER IN THE SOLID-STATE AND IN SOLUTION

The solid-state molecular structure and the conformational behaviour i n solution of the 12-membered crown dithioether thyl-1,4-dioxa-7,10-di thiacyclododecane-5,12-dione were studied by x-ray crystallography, H- 1 and C-13 NMR spectroscopy and molecular mechanics. The conformationa l rigidity of some constituent structural fragments allowed a detailed analysis of the structure and distribution of the conformers. A proto col for studies of multiconformational equilibrium was developed by me ans of the combined use of structure calculations and dynamic NMR meas urements. (C) 1998 John Wiley & Sons, Ltd.