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[cis,cis]-Ceratospongamide monohydrate
cyclo(-Ile-Oxz-Phe-Pro-Thz-Phe-Pro-) |
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Reference: Doi, M. and Asano, A.
cis,cis-Ceratospongamide monohydrate.
Copyright © International Union of Crystallography
Acta Cryst. E58, o834-o836
Surface was calculated by MSMS and the figure was drawn by Raster3D.
X-Ray Data Summary
| formula | C41 H49 N7 O6 S, (H2 O) | ||
| weight | 785.95 | lambda (A) | 0.71073 |
| symmetry | monoclinic | temp (K) | 100 |
| space group | P21 | ||
| Cell | Crystal | ||
| a (Ang) | 12.037(3) | description | needle |
| b (Ang) | 13.239(3) | colour | colorless |
| c (Ang) | 14.158(3) | size (mm3) | 0.45x0.025x0.025 |
| alpha (deg) | 90.0 | Dx (g/ml) | 1.264 |
| beta (deg) | 113.728(4) | F(000) | 836 |
| gamma (deg) | 90.0 | mu (mm-1) | 0.136 |
| V (Ang^3) | 2065.5(8) | ||
| Z | 2 | ||
| Refinement | Diffrn measurement | ||
| Flack | 0.00(10) | device type | Bruker SMART APEX CCD |
| parameters | 513 | decay | 0.13 |
| restraints | 1 | reflections(meas) | 13044 |
| R_factor_all | 0.1070 | R(int) | 0.0499 |
| R_factor_gt | 0.0564 | reflections(merged) | 8394 |
| wR_factor_ref | 0.1410 | reflections > 2sigma(I) | 5679 |
| wR_factor_gt | 0.1159 | Structure | |
| shift/su_max | 0.003 | solution | SHELXD |
| shift/su_mean | 0.004 | refinement | SHELXL-97 |
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Date: Jul. 2002