Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501808
Preview
| Coordinates | 1501808.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Dolastatin-16 |
|---|---|
| Formula | C49 H79 N7 O13 |
| Calculated formula | C49 H73 N7 O13 |
| SMILES | O1[C@H](C(=O)N(C)[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N2[C@H](C(=O)N[C@@H]([C@H](C(=O)O[C@H](C(=O)N3[C@@H](CCC3)C1=O)C)C)C(C)C)CCC2)[C@@H](Cc1ccccc1)C)C(C)C)C(C)C.C(#N)C.O.O.O |
| Title of publication | Antineoplastic agents. 590. X-ray crystal structure of dolastatin 16 and syntheses of the dolamethylleuine and dolaphenvaline units. |
| Authors of publication | Pettit, George R.; Smith, Thomas H.; Xu, Jun-Ping; Herald, Delbert L.; Flahive, Erik J.; Anderson, Collin R.; Belcher, Paul E.; Knight, John C. |
| Journal of publication | Journal of natural products |
| Year of publication | 2011 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 1003 - 1008 |
| a | 10.844 ± 0.005 Å |
| b | 16.113 ± 0.005 Å |
| c | 16.05 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 104.062 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 2720.4 ± 1.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1485 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501808.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501808.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501808.cif |
| 35162 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501808 via cif-deposit CGI script. |
1501808.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.