Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545270
Preview
| Coordinates | 1545270.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H22 N2 O7 S |
|---|---|
| Calculated formula | C18 H22 N2 O7 S |
| SMILES | S(=O)(=O)(O[C@@H]1[C@H](O[C@@H](N2C(=O)N(C)C(=O)C(C)=C2)C1)CO)c1ccc(C)cc1 |
| Title of publication | CO2-Driven stereochemical inversion of sugars to create thymidine-based polycarbonates by ring-opening polymerisation |
| Authors of publication | Gregory, Georgina L.; Hierons, Elizabeth M.; Kociok-Köhn, Gabriele; Sharma, Ram I.; Buchard, Antoine |
| Journal of publication | Polym. Chem. |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 10 |
| Pages of publication | 1714 |
| a | 6.4419 ± 0.0001 Å |
| b | 14.7348 ± 0.0002 Å |
| c | 10.7176 ± 0.0001 Å |
| α | 90° |
| β | 106.31 ± 0.001° |
| γ | 90° |
| Cell volume | 976.38 ± 0.02 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0293 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0736 |
| Weighted residual factors for all reflections included in the refinement | 0.0742 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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 |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545270.cif |
| 195188 | 2017-04-05 | cif/ Updating files of 1545270, 1545271 Original log message: Adding full bibliography for 1545270--1545271.cif. |
1545270.cif |
| 192052 | 2017-02-14 | cif/ Adding structures of 1545270, 1545271 via cif-deposit CGI script. |
1545270.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.