35 Theilheimer

In order to verify a retrosynthetic step suggested by WODCA, a direct connection to reaction databases (e.g., Theilheimer [62] has been established in the most recent version of WODCA. 

The Theilheimer reaction database is distributed by MDL Information Systems, Inc., San Leandro, CA, USA. It contains 46 785 selected reactions from the years between 1946 and 1980. 

Theilheimer, Synthetic Methods of Organic Chemistry, Volumes I-VIII, 1947-1954 (S. Karger, Basel). 

Data storage in REACCS is hierarchical related data are stored separately but also are grouped under a single descriptive category. For example, in the Theilheimer database, the treename is the complete hierarchical name of a piece of data and is composed of three components entity, parent datatypes or category of data, and field datatype. All REACCS databases include VARIATION. VARIATION is usually the highest parent datatype in the reaction hierarchy. VARIATION can be used to store more than one complete set of reaction data with a reaction. To keep track of the data associated with different variations or multiple reactants and products in the same reaction, line numbers are appended to some of the datatypes in a treename. 

A useful abstracts journal specifically devoted to organic synthesis is the Journal of Synthetic Methods. This developed as an expansion and adaptation of Theilheimer s Methods of Organic Chemistry (see Section A1.4.3 below). About 6000 reactions reported in the literature are included annually. Of these, about 3000 are presented as abstracts and the remainder, mainly modifications and improvements, are given as supplementary references. 

Theilheimer s Synthetic Methods of Organic Chemistry. Ed. A. F. Finch. Basel Karger. Annual publication containing an abstract and classification of new synthetic methods and improvements on known methods. A guide entitled Getting the Best out of Theilheimer s Synthetic Methods of Organic Chemistry is available from the publishers. 

Theilheimer s Synthetic Methods of Organic Chemistry, Karger, 1948-. Most recent Vol. 72, ed. G. Tozer-Hotchkiss, 2008. Another large synthetic methods compendium, less electronically available than Science of Synthesis, although the latest volumes have an ActiveBook electronic search facility. 

Theilheimer and the Annual Reports on Organic Synthesis, mentioned in the previous section, list new synthetic methods once a year. There are several publications that do this monthly. Among these are Current Chemical Reactions (begun in 1979 and published by ISI), Journal of Synthetic... 

Reaction Retrieval Systems - A classical application of computers in chemistry is information retrieval, and chemical reactions are amenable to this type of treatment.34 when a strategic plan for synthesis has been established, there is still a need for detailed consideration of reagents and reaction conditions - and a Theilheimer type system may be best for this purpose. Such a file of reactions is typically searched by type of starting material, type of product, type of reaction, or conditions. Such a system usually contains very specific reactions of... 

W. Theilheimer, "Synthetic Methods of Organic Chemistry", 29 Vols., Karger, Basel, New York (1946-75). 

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