Ascidiacyclamide at 90 K

cyclo(-Ile-Oxz-D-Val-Thz-)2 from benzene solution
The structure of ascidiacyclamide was reported by Ishida et al. Chem.Commun. 370 (1987) and Ishida et al. J.Org.Chem. 53, 107 (1988), and registrated in CSD (REFC=FAZJUL and FAZJUL10).

However, the reflection data were measured at 90 K by Bruker SMART APEX CCD detector again. The low temperature condition and high number of reflections resulted a better strucutre. Especially, the benzene molecules are well refined.

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top view
Figures are produced by Rasmol and POVray3
Table 1. Crystal and experimental data for Acidiacyclamide 
  Formula            C36H52N8O6S2,2(C6H6)      Mr               913.19
  Crystal system     monoclinic                Space group      C2
     a, A            15.2584(13)                  a, deg        90
     b, A            13.2672(11)                  b, deg       100.42(10) 
     c, A            12.6353(11)                  g, deg          90 
     V, A3           2515.7(4)                    Z               2
     T, K              90                      Dx, g cm-3        1.206
  F(000)              976                      mu, mm-1          0.160
  X-ray source       Mo Ka                     lambda, A         0.71073
  No. of reflx obs   14019                     R(int)            0.0184 
  No. of reflx used   5777                     No. of para     301
     R               0.0738                      wR              0.1887
  Flack x            0.04(13)                  (D/s)max          0.014
  Drmax, e A3        0.663                     Drmin, e A3      -0.364
Get PDB whole molecules
this file is not crystallographic,
but you get the whole moelcule.		 Anisotropic temperature factors
this file is crystallographic,
but only half moelcule is included.
If you hope to calculated sigma-a map (electron density map) on your computer, get 'LIST 6' reflection list (FCF: ASCII 92KB). SHELXPRO produces sigmaa.map from PDB and FCF files.
Otherwise, download DN6 map (928 KB binary). This map works for Swiss-PDB Viewer on Macintosh and Windows. (FTP server is off on this server. Try both IE and Netscape for download. I guess IE dowload manager is smart.)
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