STRUCTURE-ANALYSIS OF CATECHOL-LIKE MOLECULAR FRAGMENTS

A system of a rigid benzene ring and two variable torsion angles phi(C -C-OH) in catechol-like molecular fragments was studied. A scattergram of the two torsion angles taken from the Cambridge Structural Databan k is in a good agreement with the potential energy map calculated with the AMBER compatible energy minimizer ORAL. Symmetry operations and p oint symmetry domains used during the analysis are described in detail . Results are interpreted in accord with the catchment region theory a nd the structure-correlation principle.