Procedure

Reaction video

Note: Multi-step reaction searching now available.
Prior to the database update 2. quarter 2008 (BS0802), you had to search one step at a time: A->B, B->C, C->D. Beginning with update 2. quarter 2008 (BS0802), you can now search A->D, A->C, B->D, etc. Only reactions which comply with the following rules may be searched in multi-steps:

• a   multi-step sequence is limited to a given article or patent.
• all steps of a multi-step reactions must be mapped
• no loops are allowed
• the starting material must have 5 carbon atoms at least
• 20% of the carbon atoms of the starting material must be present in the final product at least
• System requirements:CrossFire Commander 7.1 or higher

1. Begin search in the CrossFire COMMANDER window.
2. Select either Beilstein or Gmelin or both databases.
   Note: It is possible to search Beilstein and Gmelin simultaneously. If both databases are selected, only structure and text searches are permitted. Predefined Search Forms will not be active because they relate specifically to each database.
3. Clear previous STRUCTURE or FACT searches if necessary.
4. Double click on STRUCTURE EDITOR to switch to the Structure mode.
5. Draw structure(s) and/or substructure(s)
6. Click on REACTION ATTR.
7. Define substituents as reactants and products.
8. Click on to return to COMMANDER.
9. Click on START SEARCH.

Structure Editor

1. Draw structure(s). See Structure and Sub-Structure Searching for more information.
2. Click on REACTION to open the Reaction window.

Reaction Mode

1. Click on SELECT or LASSO.
2. Select the substituent.
3. Click on REACTANT or PRODUCT to define the substituent.
4. Define all substituents.

Note: CrossFire permits half reactions and complete reactions. For multi-step reactions, each step of the reaction must be searched separately.

Atom Reaction Attributes (optional)

1. Click on EDIT (pencil).
2. Click on the desired atom to open the Atom Attributes in Reaction window.
3. Make selections.

Atom-to-Atom Mapping (Optional)

Atom-Atom mapping may be defined when both reactions(s) and products(s) are defined. Generally only one or two atoms should be mapped. Caution: Not all reactions in the database are mapped.

1. Click on EDIT.
2. Place pencil over the atom in the reactant to be mapped.
3. Click and drag to the corresponding atom in the product.