Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7225497
Preview
| Coordinates | 7225497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | work |
|---|---|
| Formula | C16 H12 N2 O S |
| Calculated formula | C16 H12 N2 O S |
| SMILES | S(c1ccccc1)c1n(c2ccccn2)c(=O)ccc1 |
| Title of publication | Cu(II)-Catalyzed C6-Selective C-H Thiolation of 2-Pyridones Using Air as the Oxidant |
| Authors of publication | Peng, Panfeng; Wang, Jiang; Li, chunpu; Zhu, Wei; Jiang, Hualiang; Liu, Hong |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 7.2154 ± 0.0002 Å |
| b | 9.4198 ± 0.0002 Å |
| c | 10.4296 ± 0.0003 Å |
| α | 76.342 ± 0.002° |
| β | 79.372 ± 0.002° |
| γ | 84.642 ± 0.001° |
| Cell volume | 676.09 ± 0.03 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 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 | 0.0492 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183422 (current) | 2016-06-11 | cif/ Adding structures of 7225497 via cif-deposit CGI script. |
7225497.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.