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

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)

ArO H X R

ArO R

+

The “Polar Bulk” query

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

Zr SiR

R

X

XR = alkyl

Search for zirconocene-type compounds

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

With acknowledgement to Neils Berg Olsen