[sdpd] Single crystal verification of powder solutions

["Shankland, K (Kenneth) " <k.shankland...@rl.ac.uk>]

Let me save you some time on the verification question.....

For modest size molecules, provided that

a.  the powder diffraction data are well fitted
    by the output structure from espoir, dash,
    powdersolve, pssp etc

b.  the data are largely unaffected by pref orient

c.  the output structure makes chemical sense in
    terms of intermolecular contacts

the structure will be correct to the resolution 
of the data.  

Our experience has shown this e.g. 

- Chem Comm 1998 p931, capsaicin

- McBride, L. PhD Thesis, famotidine

- SDPD Round Robin, tetracycline

plus many more unpublished results.

A recent paper from Greg Stephenson (J Pharm Sci
Vol 89, Number 7, July 2000) shows similar results.

Regards,

Kenneth



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