At 12:00 PM 2/19/99 -0500, you wrote:
>Dear All,
>
>I have a problem with the structural data for Ranitidine Hydrochloride
>(C13H23N4O3S-Cl), a pharmaceutical drug material. It is well known that it
>appears in two polymorphous: Form 1 and Form 2. Only the former one has
>therapeutic features. The only sructural data that I found in Cambridge
>Database are for Form 2 (Ishida & Inoue, Acta Cryst.-C, 1990, 46, 1893. It
>is monoclinic, P21/n. Does someone know any structural data for Form 1? I
>indexed the pattern with VBTreor (PowderX, Dong, 98) and it seems that Form
>1 is also minoclinic, P-type. I am afraid that it will be quite difficult to
>solve the structure of Form 1 from X-ray powder data only, but if I have not
>any other choice, I can try. Any advise?
>
>Srebri
>
>/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\
>
>Dr. Sr. Petrov/PXRD Analyses,
>Dept. of Chemistry, U of T,
>80 St.George Str., R.417
>Toronto ON M5S 3H6, Canada
>Tel/Fax: (416)-978-1389.
>e-mail: [EMAIL PROTECTED]
>
>
Dear Dr Petrov
You may be interested to know that MSI's Powder Solve module provides a
method of solving the structure of organic compounds from powder diffraction
data. During validation it solved around 50 structures, up to 18 degrees of
freedom. Although I wouldn't like to say that it could solve every problem,
it does seem to be widely applicable. The software was released at the end
of 1998 as a commercial product, fully integrated within Cerius2, and is
available to members of MSI's Pharmaceutical Development Consortium
(companies/universities pay a subscription in order to be
members).
Bearing in mind previous correspondence on this list about promoting
commercial products, I'm hoping it's OK to put this message up as it should
be of direct interest to yourself and other list members. I'll be happy to
send further information to anyone who requires it. Also, there is some
information at the following URL:
http://www.msi.com/solutions/products/cerius2/modules/powder.html
Best wishes
Phil Hastings
******************************************
Dr Phil Hastings
Product Manager - Analytical Instruments
Molecular Simulations Ltd
230/250 The Quorum
Barnwell Road
Cambridge CB5 8RE
England
Tel: +44 1223 507551
Fax: +44 1223 413301
