HETEROCYCLIC-COMPOUNDS STUDIES - DYNAMIC C-13 NMR INVESTIGATION AND CRYSTAL-STRUCTURE OF 3-HYDROXY-1,5-BENZOXATHIEPINE

1-5-benzoxathiepine compounds are a novel class of heterocyclic rings that present interesting properties as central nervous system depressa nts. With the aim to contribute to the elucidation of the structure-ac tivity relationship of this class of compounds we report a structural study of the 3-hydroxy-1,5-benzoxathiepine both in solution and in the solid state. Studies by dynamic C-13-nmr in solution show that three conformations are possible for the oxathiepin ring. A unique chair con formation characterizes the atoms in the oxathiepine ring of the cryst allized molecule. The crystal structure was solved by direct methods. Values of bond distances and angles are within the expected range.