Structural characterisation of a tetrasubstituted hydantoin by experimental and theoretical approaches: X-ray and ab initio studies

An investigation into the structure of the N-t-butyloxycarbonyl-N'-cyclohex yl-5,5-dimethyl-hydantion (1) is presented. The structural characterisation was carried out by means of X-ray diffraction analysis: most part of the a toms lie on a crysrallographic mirror plane and a lot of intra-molecular C- H...O interactions is present. Attention was paid to the side arms conforma tion and to the intra-molecular C-H...O contacts, which were examined by me ans of a comparison with appropriate solid state structures retrieved from the Cambridge Structural and ab initio calculations. (C) 2000 Elsevier Scie nce B.V. All rights reserved.