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Updated: Jul 14, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
The application of cluster analysis to identify conformational preferences in enones and enimines from crystal
Anna Collins1, Gordon Barr, Wei Dong
1WestCHEM, Department of Chemistry, University of Glasgow, Glasgow G12 8QQ, Scotland. annac@chem.gla.ac.uk
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.
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