[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
[sdpd] UPPW-6 solutions - UPPW-7 problem - Last of the year...
Hello,
Well, Alan, 100s of data to index would put us on our
knees. Doing it automatically would force all software
to have an automatic mode. You want to transform the
"art of indexing" into an industrial process ;-). Quite
logical for you but most powder diffractionists have less
than 10 powder patterns to index per year. Let us believe
that we can perform better than automatic systems...
The solutions for UPPW-6 are similar for all participants.
http://www.cristal.org/uppw/uppw6.html
The UPPW-7 will be the last of the 2003 year (I will not
be able to ensure the job till 2004). So you have one
month for solving it...
Meantime, Peter Stephens could obtain the sample
and record a synchrotron pattern (given that it is an
antimalarial drug, you may feel more concerned) ?
http://www.cristal.org/uppw/uppw7.html
UPPW-7
November 28, 2003
Problem :
ICDD 51-1948
C16H26O5 alpha-Methyldihydroartemisinine
Wavelength 1.5406 A
Filter : mono
Ref : L. Chen, Inst. of Precious Metals, Kunming,
P.R. China, Private Communication (1998)
Pattern taken at room temperature.
Sample provided by C. Wang, Kunming Pharmaceutical Corp.,
P.R. China.
CAS #: 71963-77-4.
Also called alpha-artemether
Mwt : 298.38
d(A) intensities
8.716 100
8.410 47
7.688 7
6.959 26
6.722 20
5.793 7
5.590 8
5.254 8
5.151 9
4.921 97
4.761 42
4.647 24
4.502 14
4.345 16
4.261 8
3.927 19
3.689 5
3.466 3
3.314 7
3.123 8
3.009 2
2.897 3
2.792 6
2.727 4
2.690 4
2.506 3
2.241 3
2.174 2
2.151 3
2.048 2
NOTE :
The structure of a C16H26O5 (arthemeter), antimalarial drug, is
described in the Cambridge Structural Database. Apparently a different
polymorph. Below are the d(hkl) calculated by HKLGEN :
Artemether
CSD
WAVELENGTH 1.54060
SPACE GROUP : P 21
A= 9.8680 B= 18.3240 C= 10.1720
ALPHA= 90.000 BETA=117.550 GAMMA= 90.000 VOL = 1630
H K L MULT d(A) 2-theta(°)
0 2 0 2 9.1620 9.646
0 0 1 2 9.0186 9.800
1 0 0 2 8.7490 10.102
1 0 -1 2 8.5638 10.321
0 1 1 4 8.0916 10.925
1 1 0 4 7.8953 11.198
1 1 -1 4 7.7583 11.396
0 2 1 4 6.4272 13.767
1 2 0 4 6.3275 13.985
1 2 -1 4 6.2563 14.145
1 0 1 2 5.1930 17.061
1 0 -2 2 5.0770 17.454
0 3 1 4 5.0573 17.522
1 3 0 4 5.0083 17.695
1 1 1 4 4.9962 17.738
1 3 -1 4 4.9728 17.822
2 0 -1 2 4.9324 17.969
1 1 -2 4 4.8927 18.117
2 1 -1 4 4.7629 18.615
0 4 0 2 4.5810 19.361
1 2 1 4 4.5177 19.634
0 0 2 2 4.5093 19.672
1 2 -2 4 4.4408 19.978
0 1 2 4 4.3787 20.265
2 0 0 2 4.3745 20.284
2 2 -1 4 4.3430 20.433
2 0 -2 2 4.2819 20.727
2 1 0 4 4.2550 20.860
2 1 -2 4 4.1696 21.292
0 4 1 4 4.0843 21.742
1 4 0 4 4.0583 21.883
0 2 2 4 4.0458 21.952
1 4 -1 4 4.0394 21.987
1 3 1 4 3.9563 22.454
2 2 0 4 3.9476 22.505
1 3 -2 4 3.9043 22.757
2 2 -2 4 3.8792 22.907
2 3 -1 4 3.8374 23.160
0 3 2 4 3.6278 24.518
2 3 0 4 3.5565 25.018
2 3 -2 4 3.5062 25.383
Best wishes,
Armel
PS - Victor Zlokazov has sent solutions of the previous
UPPWs by using AUTOX. These results have been added
to the solution files, see :
http://www.cristal.org/uppw/list.html
------------------------ Yahoo! Groups Sponsor ---------------------~-->
Buy Ink Cartridges or Refill Kits for your HP, Epson, Canon or Lexmark
Printer at MyInks.com. Free s/h on orders $50 or more to the US & Canada.
http://www.c1tracking.com/l.asp?cid=5511
http://us.click.yahoo.com/mOAaAA/3exGAA/qnsNAA/UIYolB/TM
---------------------------------------------------------------------~->
Your use of Yahoo! Groups is subject to http://docs.yahoo.com/info/terms/