Collect. Czech. Chem. Commun.
1993, 58, 1242-1254
https://doi.org/10.1135/cccc19931242
Structure Analysis of Catechol-Like Molecular Fragments
Karel Humla, Pavel Soldánb and Karel Zimmermannc
a Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, 162 06 Prague 6, Czech Republic
b J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Academy of Sciences of the Czech Republic, 182 23 Prague 8, Czech Republic
c Institut National de la Recherche Agronomique, Bat. des Biotechnologies, 78350 Jouy-en-Josas, France
Abstract
A system of rigid benzene ring and two variable torsion angles ϕ(C-C-OH) in catechol-like molecular fragments was studied. A scattergam of the two torsion angles taken from the Cambridge Structural Databank is in a good agreement with the potential energy map calculated with the AMBER compatible energy minimizer ORAL. Symmetry operations and point symmetry domains used during the analysis are described in detail. Results are interpreted in accord with the catchment region theory and the structure-correlation principle.
