Structure Correlation

This two-volume book provides an overview of modern methods for interpreting structural (ie. crystallographic) data. The book focuses on molecular substances, including inorganic complexes and biological macromolecules, but ionic materials are also discussed. Some chapters centre on detailed interpretations of bond lengths and angles within classes of molecular fragments, while other chapters are devoted to the interactions between molecules, ie. to the principles of molecular aggregation and crystal packing. Volume One begins with a presentation of tools. Co-ordinate systems transformations and symmetry are treated in the first two chapters; some aspects of databases are described in Chapter Three; statistical and numerical methods of data analysis are outlined in Chapter Four. Volume One continues with three chapters on reaction paths (transformations of carbonyl derivatives; nucelophilic substitution reactions; ligand rearrangements and substitutions in transition-metal complexes) and one on conformational analysis. Volume Two begins with three chapters on crystal packing (extended inorganic structures; hydrogen-bonded assemblies; van der Waals crystals). It continues with five chapters on proteins (ligand-receptor interactions; steroid receptors; patterns in secondary and tertiary protein structure; correlation of protein structure with sequence; prediction of structures of hexapeptides) and a final chapter on structural patterns in nucleic acids. Volume Two concludes with several appendices, including a table of standard bond lengths based on data in the Cambridge Structural Database, and an index.