Desoxazoline ascidiacyclamide dimer
monohydrate, 3DMF solvated cyclo(-Ile-Thr-D-Val-Thz-Ile-D-alloThr-D-Val-Thz-)2 [Thz=thiazole, Thr=(2S,3R), D-alloThr=(2R,3R)] This structure was reported in "Recent Artricles in IUCr Journals" of IUCr Newletter Volume 10 Number 3 (2003). Click title, download an extracted part of PDF (2.7MB). The original PDF is distributed, but its size is 21MB. Reference: Copyright © International Union of Crystallography A. Asano, T. Taniguchi, M. Sasaki, H. Hasegawa, Y. Katsuya and M. Doi (2001). A [beta]-sheet structure formed by C--H...O hydrogen bonds between the thiazole rings and amide bonds of a dimeric desoxazoline ascidiacyclamide analogue Acta Crystallographica Section E, Volume 57, Part 09, pages o834---o838. See also Index of Section E. X-Ray diffraction data were measured on SPring-8/BL24XU-A with the approval from Hyogo Prefecture and Japan Synchrotron Radiation Research Institute (C00A24XU-5003N). | RasMol2.7.2.1, and stucked by GifBuilder (Yves Piguet, 1997) |
Precursive liner octapeptide (6 units) |
cyclization ----> at low concentration |
|
Desoxazoline ascidiacyclamide |
create oxazoline rings ----> SO2Cl |
|
Precursive liner octapeptide (6 units) |
cyclization ----> at high concentration |
formula | C72H112N16O16S4 +3(C3H7NO) +H2O | ||
weight | 1823.32 | ||
symmetry | monoclinic | ||
space group | P21 | ||
Cell | Crystal | ||
a (Ang) | 11.55630(10)   | description | cubic |
b (Ang) | 9.9957(2) | colour | colorless |
c (Ang) | 42.9208(10) | size (mm3) | 0.01x0.01x0.01 |
alpha (deg) | 90.0 | Dx (g/ml) | 1.222 |
beta (deg) | 91.3492(15) | F(000) | 1956 |
gamma (deg) | 90.0 | mu (mm-1) | 0.168 |
V (Ang^3) | 4956.55(16) | ||
Z | 2 | ||
Refinement | Diffrn measurement | ||
Flack | -0.17(14) | device type | Rigaku RAXIS-IV |
parameters | 1119 | decay | --- |
restraints | 4 | index limit | -13-h-13,-11-k-12,0-L-51 |
R_factor_all | 0.0973 | Rint | 0.0378 |
R_factor_gt | 0.0967 | reflections(meas) | 15629 include Friedel pairs |
wR_factor_ref | 0.2592 | reflections(merged) | 8890 .gt. 2sigma(I) |
wR_factor_gt | 0.2583 | Structure | |
shift/su_max | 0.017 | solution | SHELXS-97 |
shift/su_mean | 0.001 | refinement | SHELXL-97 |