Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7240118
Preview
| Coordinates | 7240118.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H9 N3 O2 S |
|---|---|
| Calculated formula | C11 H9 N3 O2 S |
| SMILES | c12c(cccn2)c2c(cccn2)S(=O)(=O)N1C |
| Title of publication | Studies on the preparation of aminobipyridines and bipyridine sultams via an intramolecular free radical pathway |
| Authors of publication | Recio, Javier; Filace, Fabiana; Gala, Elena; Pérez-Redondo, Adrián; Álvarez-Builla, Julio; Burgos, Carolina |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 18 |
| Pages of publication | 10447 - 10451 |
| a | 6.9735 ± 0.0003 Å |
| b | 7.8762 ± 0.0002 Å |
| c | 9.8077 ± 0.0004 Å |
| α | 99.965 ± 0.003° |
| β | 95.925 ± 0.004° |
| γ | 97.05 ± 0.003° |
| Cell volume | 522.26 ± 0.03 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.159 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240118.cif |
| 258110 | 2020-10-06 | cif/ Updating files of 7240118 Original log message: Adding full bibliography for 7240118.cif. |
7240118.cif |
| 249316 | 2020-03-12 | cif/ Adding structures of 7240118 via cif-deposit CGI script. |
7240118.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.