Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238932
Preview
| Coordinates | 2238932.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl <i>N</i>-(3-cyanopicolinoyl)-<i>L</i>-tryptophanate |
|---|---|
| Formula | C19 H16 N4 O3 |
| Calculated formula | C19 H16 N4 O3 |
| SMILES | O=C(N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2)c1ncccc1C#N |
| Title of publication | Methyl <i>N</i>-(3-cyanopicolinoyl)-<small>L</small>-tryptophanate |
| Authors of publication | Ovdiichuk, Olga; Hordiyenko, Olga; Voitenko, Zoia; Arrault, Axelle; Medviediev, Volodymyr |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1810 |
| a | 7.473 ± 0.002 Å |
| b | 11.977 ± 0.004 Å |
| c | 9.661 ± 0.003 Å |
| α | 90° |
| β | 91.01 ± 0.02° |
| γ | 90° |
| Cell volume | 864.6 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.108 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.925 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238932.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238932.cif |
| 92362 | 2014-01-12 | cif/ Adding structures of 2238932 via cif-deposit CGI script. |
2238932.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.