Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4036466
Preview
| Coordinates | 4036466.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H23 Br N4 O5 |
|---|---|
| Calculated formula | C24 H23 Br N4 O5 |
| SMILES | C(=N\O)(/c1ccc2cc(Br)ccc2c1)C[C@@H](CCc1ccccc1)N1CC(N(=O)=O)(N(=O)=O)C1 |
| Title of publication | Enantioselective Phase-Transfer-Catalyzed Synthesis of Chiral N-Substituted 3,3-Dinitroazetidines by Aza-Michael Reaction. |
| Authors of publication | Lee, Hyo-Jun; Cho, Chang-Woo |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 22 |
| Pages of publication | 11435 - 11440 |
| a | 6.3582 ± 0.0004 Å |
| b | 8.2725 ± 0.0005 Å |
| c | 46.165 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2428.2 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0586 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1419 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54178 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. |
4036466.cif |
| 234731 | 2019-11-23 | cif/ Adding structures of 4036466 via cif-deposit CGI script. |
4036466.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.