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SciFinder: SciFinder -- Reactions

Overview of the SciFinder Reaction database

The Reaction database in SciFinder is a terrific resource, but ... it does not cover all reactions. Coverage of pre-1985 reactions is spotty.

Eleven things you should know about the Reaction database

There are many more than eleven things worth know about the Reaction database in SciFinder, but these definitely are worth keeping in mind. Not included on this list is most of the information included in separate boxes below.

Group by ... Transformation -- This groups by general reaction type

Group by ... Document -- Collapse the number of reactions that appear to one per paper. This is useful when the reactions from a few publications dominate the list of reactions.

Sort by ... Experimental procedure -- Some reactions include detailed experimentals in the SciFinder record

Solvent -- Consider restricting to solvents in which your substance(s) is soluble

Number of steps -- Limit to one-step to avoid multi-step reaction schemes

Lock atoms tool -- Restrict substructure searches at specific atoms

Lock ring fusion or formation tool -- Restrict the presence of rings in substructure searches

Bond making/breaking tool -- This can reduce the ambiguity of the drawn reaction

Atom mapping tool -- This can reduce the ambiguity of the drawn reaction

Functional group tool -- Insert an entire functional group into a search. This is especially valuable for including non-reacting functional groups.

Similar reactions -- Retrieve reactions that are similar to the drawn reaction

Three ways to search for Preparations

Three ways to search for preparations.

Explore reactions ... use the reaction drawing window

Explore substances ... choose references for Preparation role <= This is the best!!!!

Explore references ... type in "preparation of [insert the CAS Registry Number] <= This is just as good!

CASREACT coverage

What is in the Reaction Database?

The Reaction database in SciFinder is a relatively recent addition to Chemical Abstracts. The list below gives an idea of the coverage of reactions. Although Chemical Abstracts started adding reactions to the reaction database in 1985 from journal articles, they did not add as many reactions and the amount of detail that they currently do.

1985-present => Journals indexed by Chemical Abstracts

1991-present => Patents indexed by Chemical Abstracts

1974-1999 (Articles) and 1982-1999 (Patents) => VINITI (USSR) and ZIC (German) databases

1840-1985 => Core Reactions Database (INPI, French database)

1971-1997 => Biotransformations database

1921-pesent => Organic Reactions; Organic Syntheses; Encyclopedia of Reagents of Organic Synthesis

Summary -- SciFinder has added several reaction databases (VINTI, ZIC, Core Reaction Database, Organic Reactions, Organic Syntheses and EROS) to supplement its own reaction indexing that began in 1985 for articles and in 1991 for patents.

Non-reacting functional groups

Non-functional functional groups

To find reactions in which a particular functional group survives the reaction condition add a non-functional group to a reaction search.

For example, you can search for the oxidation of an alcohol to a ketone in the presence of sulfide.

The "Choose a functional group" icon is located on the lower left of the reaction drawing editor. It has part of "alcohol, ketone, aldehyde" written on the icon. Simply choose the functional group in the reaction and label it "non-reacting".

Analyze and Refine-- Reaction Searches

The Analyze and Refine tools are different in the reaction, substances, and references databases. Even within a database, the Analyze and Refine tools are often different ... although there is some overlap.

Analyze  => When you want to know more before limiting a Reaction Search

Author
Catalyst
Company/organization
Document type
Experimental procedure => Some SciFinder reactions include experimentals
Journal name
Language
Number of steps => Often useful to limit to one-step
Product yield => Use with caution
Publication year
Solvent

Refine => When you know how you want to limit a Reaction Search

Reaction structure
Product yield
Number of steps => Often useful to limit to one-step
Reaction classification:
       Biotransformation
       Catalyzed
       Chemoselective
       Combinatorial
       Electrochemical
       Gas-phase
       Non-catalyzed
       Photochemical
       Radiochemical
       Regioselective
       Stereoselective
Excluding reaction classification
Non-participating functional group => 217 from which to choose