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 editorHow to display results and navigate using
hyperlinksBasics of reaction searching
Topics to be covered
StereochemistryReactionsFinding suppliersGmelin ligand search systemAutonomMicrosoft 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
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)
ArO H X R
ArO R
+
Ligand formula searching in Gmelin (LIGFO)
Code Atom
L C
A B, Si, Ge
D N, P, As, Sb
Q O, S, Se, Te
X H, F, Cl, Br, I, At
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
Autonom
Automatic nomenclature programGenerates IUPAC names85% of organic compounds named correctly
(no name generated for remaining 15%)
CrossFire for Microsoft ExcelDatabases can be searched directly from the Excel
ClientResults downloaded into Excel spreadsheetSpreadsheet data can be further processed using
Excel independently of CrossFiremost efficient method of
printing and saving results creating personal databases transferring data to other Microsoft Office products