dimethyacetamide dihydrate
Ile at position 1 was replaced with cyclohexylalanine (Cha). @Jul. 2003
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Cyclohexylalanine-Ascidiacyclamide dimethyacetamide dihydrate |
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Ile at position 1 was replaced with cyclohexylalanine (Cha). @Jul. 2003 |
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Published: Akiko Asano, Takeshi Yamada, Atsushi Numata and Mitsunobu Doi cyclo(-Cha-Oxz-D-Val-Thz-Ile-Oxz-D-Val-Thz-) N,N-dimethylacetamide dihydrate: a square form of cyclohexylalanine-incorporated ascidiacyclamide having the strongest cytotoxicity. Acta Cryst. C59, o488-o490 (2003). Copyright © International Union of Crystallography |
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To display teh left figure in your brawser, a tool, Chime, is necessary.
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| formula | C39H56N8O6S2, 2(H2O),C4H9NO |
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| weight | 920.19 | ||
| symmetry | monoclinic | ||
| space group | P21 | ||
| Cell | Crystal | ||
| a | 13.283(2) Ang. | description | block |
| b | 14.153(2) Ang. | colour | Colorless |
| c | 13.452(2) Ang. | size (mm) | 0.4x0.25x0.20 |
| alpha | 90 deg. | Dx (g/ml) | 1.253 |
| beta | 105.252(2) deg. | F(000) | 988 |
| gamma | 90 deg. | mu | 0.170 |
| volume | 2439.8(7) Ang^3 | wavelength (A) | 0.71073 |
| Z | 2 | ||
| Diffrn measurement | Refinementspace | ||
| device type | Bruker AXS SMART APEX | Flack x parameter | -0.06(6) |
| Rint | 0.0228 | parameters | 584 |
| T | 90 K | restraints | 1 |
| theta max (deg.) | 28.30 | R_factor_gt | 0.0506 |
| reflections obs. | 22268 | wR_factor_gt | 0.1316 |
| reflections for ref. | 9973 .gt. 2sigma(I) | dela rho_max | 0.852 e/A^3 |
| delta rho_min | -0.348 e/A^3 | ||
| Structure | shift/su_max | 0.004 | |
| solution | SHELXS-97 | Goodness of fit | 1.044 |
| refinement | SHELXL-97 | fraction for theta max | 0.956 |
