[sdpd] Identifying unknown structures for organics

[Cristal <alb...@cristal.org>]

Hello,

Many people are willing to test their new ability in SDPD.
However, they may not have any sample at hands.

Well, the CSD contains 250 000 crystal structures of
organic and organo-metallic compounds, fine.

We also know that millions of organics were synthesized
and can be found in Chemical Abstracts and are possibly
defined by their CAS number.

Therefore, the problem of finding which compound in a
Chemical Company catalogue possess an unknown
structure is theoretically easy.    

Is it really easy ?

Well, if the catalogue (Aldrich and so on) gives the CAS number 
and is online, then you get an element of the problem if the
complete list of CAS numbers is downloadable.

If CSD produces too the CAS number, that is also good
for you if you can get the list easily (but, if I remember well,
the CAS number was suppressed recently from the CSD ?).

Comparing both lists of CAS numbers is a matter of seconds
after writing a small computer program.

Well, if this is not possible with CAS numbers, we can do that 
with chemical formula.

I would do it like I have done it partially for mineral compounds.
http://www.cristal.org/iniref/sdpd-minerals.html

But I need the above described lists ;-).

The CSD staff could make an effort by doing that job. Such an 
effort would have the consequence to lead to more entries in the 
CSD, as a boomerang effect, maybe ;-)

Best regards,

Armel



 



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