cyclo[-(Val-D-Hyv-D-Val-Lac)2-]
|
Montanastatin
cyclo[-(Val-D-Hyv-D-Val-Lac)2-] |
|
 Crystallographic two-fold axis runs on the molecule. |
 Surface was calculated by MSMS and the figure was drawn by Raster3D . |
| formula | C18 H30 N2 O6 | ||
| weight | 370.44 | lambda (A) | 0.71073 |
| symmetry | orthorhombic | temp (K) | 100 |
| space group | C2221 | ||
| Cell | Crystal | ||
| a (Ang) | 13.488(6) | description | block |
| b (Ang) | 17.868(7) | colour | colorless |
| c (Ang) | 16.452(7) | size (mm3) | 0.32x0.24x0.20 |
| alpha (deg) | 90.0 | Dx (g/ml) | 1.241 |
| beta (deg) | 90 | F(000) | 800 |
| gamma (deg) | 90.0 | mu (mm-1) | 0.093 |
| V (Ang^3) | 3965(3) | ||
| Z | 4 | ||
| Refinement | Diffrn measurement | ||
| Flack | 0.1(9) | device type | Bruker SMART APEX CCD |
| parameters | 242 | decay | 0.13 |
| restraints | 1 | reflections(meas) | 13003 |
| R_factor_all | 0.0511 | R(int) | 0.0306 |
| R_factor_gt | 0.0489 | reflections(merged) | 4717 |
| wR_factor_ref | 0.1107 | reflections > 2sigma(I) | 4545 |
| wR_factor_gt | 0.1096 | Structure | |
| shift/su_max | <0.001 | solution | SHELXS-97 |
| shift/su_mean | 0.004 | refinement | SHELXL-97 |
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