Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019852
Preview
| Coordinates | 2019852.cif |
|---|---|
| Structure factors | 2019852.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-{<i>N</i>-[<i>N</i>-Acetyl-(<i>S</i>)-leucyl]-(<i>S</i>)-leucyl}norleucinal |
|---|---|
| Formula | C20 H37 N3 O4 |
| Calculated formula | C20 H37 N3 O4 |
| SMILES | C(=O)(C)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C=O)CCCC)CC(C)C)CC(C)C |
| Title of publication | Crystal structure ofN-{N-[N-acetyl-(S)-leucyl]-(S)-leucyl}norleucinal (ALLN), an inhibitor of proteasome |
| Authors of publication | Czerwinski, Andrzej; Basava, Channa; Dauter, Miroslawa; Dauter, Zbigniew |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | 254 |
| a | 10.85 ± 0.01 Å |
| b | 9.51 ± 0.009 Å |
| c | 11.2 ± 0.011 Å |
| α | 90° |
| β | 94.85 ± 0.02° |
| γ | 90° |
| Cell volume | 1151.5 ± 1.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0417 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1142 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.6199 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019852.cif 2019852.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019852.cif 2019852.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019852.cif 2019852.hkl |
| 131560 | 2015-02-08 | cif/ hkl/ Adding structures of 2019852 via cif-deposit CGI script. |
2019852.cif 2019852.hkl |
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.