G. Grassi, M. Cordaro, G. Bruno
2002
Citations
0
Influential Citations
7
Citations
Journal
Helvetica Chimica Acta
Abstract
The structures of 6-methyl-4,8,9-triphenyl-2-oxa-3,7-diazaspiro[4.4]nona-3,6-dien-1-one (3) and N-[(2-Methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)oxy]benzamide (4) were established by X-ray crystal-structure analysis. A significant improvement in the procedure currently available for the synthesis of these compounds is described. Ab initio and DFT calculations were carried out on the compound 4 and its precursor 3, and compared with X-ray results. In particular, to relate structural features to biological properties, the conformational characteristics and rotational barrier of compound 4 were studied.