Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4035560
Preview
| Coordinates | 4035560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | DF2 - 17ALE001 |
|---|---|
| Formula | C13 H18 Cl N O4 |
| Calculated formula | C13 H18 Cl N O4 |
| SMILES | [Cl-].O1C(=O)C[C@@H]([C@H]1[C@@H](CO)O)[NH2+]Cc1ccccc1 |
| Title of publication | Total Stereoselective Michael Addition of N- and S- Nucleophiles to a d-Erythrosyl 1,5-Lactone Derivative. Experimental and Theoretical Studies Devoted to the Synthesis of 2,6-Dideoxy-4-functionalized-d- ribono-hexono-1,4-lactone. |
| Authors of publication | Rocha, Juliana F.; Freitas, David S.; Noro, Jennifer; Silva Teixeira, Carla S.; Sousa, Cristina E. A.; Alves, Maria J.; Cerqueira, Nuno M. F. S. A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 15 |
| Pages of publication | 8011 - 8019 |
| a | 5.4859 ± 0.0002 Å |
| b | 7.6978 ± 0.0002 Å |
| c | 16.1908 ± 0.0005 Å |
| α | 78.393 ± 0.002° |
| β | 80.255 ± 0.002° |
| γ | 87.923 ± 0.002° |
| Cell volume | 660.08 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0582 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4035560.cif |
| 227008 | 2019-11-11 | cif/ Adding structures of 4035560 via cif-deposit CGI script. |
4035560.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.