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Information card for entry 1501809
Preview
| Coordinates | 1501809.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ?'TFA-dolaphenvaline' |
|---|---|
| Formula | C13 H14 F3 N O3 |
| Calculated formula | C13 H14 F3 N O3 |
| SMILES | FC(F)(F)C(=O)N[C@@H]([C@@H](Cc1ccccc1)C)C(=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 | 7.9918 ± 0.0005 Å |
| b | 6.385 ± 0.0005 Å |
| c | 13.4458 ± 0.0011 Å |
| α | 90° |
| β | 103.181 ± 0.001° |
| γ | 90° |
| Cell volume | 668.03 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0289 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.0721 |
| Weighted residual factors for all reflections included in the refinement | 0.0726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1501809.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501809.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501809.cif |
| 35163 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501809 via cif-deposit CGI script. |
1501809.cif |
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