Getting More from CrossFire Helen Schofield MIDAS and UMIST Stephen Briggs Beilstein Information Systems Paul Meehan MIDAS

Assume you know: §How to build structures and perform exact and substructure searches §How to set up queries using the fact editor §How to display results and navigate using hyperlinks §Basics of reaction searching

Topics to be covered §Stereochemistry §Reactions §Finding suppliers §Gmelin ligand search system §Autonom §Microsoft Excel Client

Stereochemistry §Absolute configuration of asymmetric or chiral centres defined by use of up and down bonds §Double bonds: use bond type “double stereo” §Usually best to run the search as a “flat” search first

Specifying stereochemistry Search options: implicit free sites, no ring closures Stereo off  2184 Absolute  205 Relative  454 Racemic  104

Double bond stereochemistry Define stereochemistry by use of the bond type “double stereo” No stereo specified  79 compounds, absolute  14

Reactions: to map or not to map? 176 answers 198 answers

Combinatorial applications and use of supplier information Where R is a hydrophilic or lipophilic bulk, but with a liquid reagent (With acknowledgement to Matti Lepistö, Astra Draco, Sweden)

The “Polar Bulk” query

Ligand formula searching in Gmelin (LIGFO) A ligand formula is assigned to all compounds or fragments with  1 metal atom and  1 coordinating ligand atom below or “special ligand” Special ligands: CO, CS, CN, CNS, CNO, CNR

Search for zirconocene- type compounds

Autonom §Automatic nomenclature program §Generates IUPAC names §85% of organic compounds named correctly (no name generated for remaining 15%)

CrossFire for Microsoft Excel §Databases can be searched directly from the Excel Client §Results downloaded into Excel spreadsheet §Spreadsheet data can be further processed using Excel independently of CrossFire §most efficient method of l printing and saving results l creating personal databases l transferring data to other Microsoft Office products

With acknowledgement to Neils Berg Olsen