Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501807
Preview
| Coordinates | 1501807.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Cbz-dolamethylleuine |
|---|---|
| Formula | C15 H19 N O4 |
| Calculated formula | C15 H19 N O4 |
| SMILES | c1ccccc1COC(=O)N[C@H](C(C)C)[C@@H](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 | 7.2182 ± 0.0002 Å |
| b | 8.5374 ± 0.0003 Å |
| c | 12.1649 ± 0.0004 Å |
| α | 90° |
| β | 99.722 ± 0.002° |
| γ | 90° |
| Cell volume | 738.89 ± 0.04 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0877 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1574 |
| Weighted residual factors for all reflections included in the refinement | 0.2262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| 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. |
1501807.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1501807.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501807.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501807.cif |
| 35161 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501807 via cif-deposit CGI script. |
1501807.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.