f. Comparisons of structures using the Cambridge Crystallographic Data file

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f. Comparisons of structures using the Cambridge Crystallographic Data file

The results of X-ray structure analyses of small molecules are stored on the Cambridge Crystallographic Data file which is updated several times a year. From this data file known structures or portions of structures can be compared in detail. This is much less time-consuming than the older methods of doing an exhaustive literature search and then analysing results via model building or individual calculations. The results can be used to analyse chemical and biochemical reactivity.

References

1. Wilson, S. R. and Huffman, J. C., J. Org. Chem . 45 (1980) 560.

2. Murray-Rust, P., Bürgi, H. B. and Dunitz, J. D., J. Amer. Chem. Soc . 97 (1975) 921.

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