title: The application of cluster analysis to identify conformational preferences in enones and enimines from crystal structural data.
abstract: Cluster analysis can be an effective tool for analysing large quantities of data. Here it has been applied to the conformational analysis of enones and enimines in the crystalline solid state, using structural information mined from the Cambridge Structural Database. The forms that are common in the gaseous state and in solution are already known from spectroscopic studies. These forms are also found to be the most common conformations observed in the solid state; however, the clustering method highlights those structures that do not conform to the expected geometries. The study is supported by ab initio gas phase calculations on simple enone and enimine fragments.
authors.affiliation: WestCHEM, Department of Chemistry, University of Glasgow, Glasgow G12 8QQ, Scotland. annac@chem.gla.ac.uk
authors.forename: Anna
authors.initials: A
authors.lastname: Collins
authors.forename: Gordon
authors.initials: G
authors.lastname: Barr
authors.forename: Wei
authors.initials: W
authors.lastname: Dong
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Gilmore
authors.forename: Derek S
authors.initials: DS
authors.lastname: Middlemiss
authors.forename: Andrew
authors.initials: A
authors.lastname: Parkin
authors.forename: Chick C
authors.initials: CC
authors.lastname: Wilson