Strukturní databáze organických a organometalických sloučenin

Abstrakt

The paper describes history and present state of the Cambridge Structure Database of Organic and Organometallic Structures (CSD) and the related software. The reader finds references to the CSD applications in chemistry and biochemistry, and to the user manuals. Two special examples from the author’s laboratory give a glimpse at possibilities and the expected reliability when forecasting general trends from experimentally determined structures. The first example shows how the information content increases with growing number of experimentally determined structures. The analysis made in 1980 on seven differently substituted sydnone rings showed only significant changes of geometry as an influence of substituent charge and/or conjugation between the sydnone ring and its aromatic substituents. Nowadays, the same analysis made after 30 years on 50 differently substituted sydnone rings available in the CSD shows a necessity of clustering, gives more details and also more exact correlations between chemical composition and molecular geometry. The second example shows an extrapolation of experimental information on organic compounds extracted from the CSD to a different field of science – the analysis of protein-polymer interactions. Information on accessibility and usage of the CSD in the Czech Republic closes the paper.