Chemometric analysis of skeletal data from non-fused and non-pi-complexed pentafulvenes

A broad chemometric study was made on structural data from non-fused and non-pi-complexed pentafulvenes obtained both from the Cambridge structural database (CSD) and from several studies to synthesise new fulvene compounds. Three main differentiated pentafulvene groups can be established considering bond distances extracted from the CSD database. Structural data for the new 1-mono and 1,4-disubstituted 2,3,6-trioxypentafulvenes and 1,4-disubstituted-6-amino-2, 3-dioxypentafulvenes reveal different structural behaviours due to their high functionality. The chemometric techniques employed comprise principal component analysis, cluster analysis, selection of essential variables (Procrustes rotation) and isoprobability curves, all of them giving essentially the same general chemical conclusions.