Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4033880
Preview
| Coordinates | 4033880.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H17 N3 O4 |
|---|---|
| Calculated formula | C20 H17 N3 O4 |
| SMILES | O(C(=O)c1c([nH]c2nnc3c(c12)cc(OC)c(OC)c3)c1ccccc1)C |
| Title of publication | Isoxazole Strategy for the Synthesis of α-Aminopyrrole Derivatives. |
| Authors of publication | Galenko, Ekaterina E.; Linnik, Stanislav A.; Khoroshilova, Olesya V.; Novikov, Mikhail S.; Khlebnikov, Alexander F. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 17 |
| Pages of publication | 11275 - 11285 |
| a | 17.8922 ± 0.0002 Å |
| b | 4.8496 ± 0.0001 Å |
| c | 19.703 ± 0.0003 Å |
| α | 90° |
| β | 99.19 ± 0.001° |
| γ | 90° |
| Cell volume | 1687.69 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.046 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033880.cif |
| 222453 | 2019-11-04 | cif/ Adding structures of 4033880 via cif-deposit CGI script. |
4033880.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.