Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7228332
Preview
| Coordinates | 7228332.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H17 N O |
|---|---|
| Calculated formula | C22 H17 N O |
| SMILES | O=c1n(c(c2ccccc2)c(c2c1cccc2)c1ccccc1)C |
| Title of publication | Synthesis of Isoquinolones via Rh-Catalyzed C‒H Activation of Substituted Benzamides Using Air as the Sole Oxidant in Water. |
| Authors of publication | Upadhyay, Nitinkumar Satyadev; Thorat, Vijaykumar Haridas; Sato, Ryota; Annamalai, Pratheepkumar; Chuang, Shih-Ching; Cheng, Chien Hong |
| Journal of publication | Green Chem. |
| Year of publication | 2017 |
| a | 9.3178 ± 0.0012 Å |
| b | 9.5222 ± 0.0012 Å |
| c | 10.9385 ± 0.0014 Å |
| α | 68.404 ± 0.003° |
| β | 66.038 ± 0.003° |
| γ | 66.642 ± 0.003° |
| Cell volume | 789.02 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197016 (current) | 2017-05-27 | cif/ Adding structures of 7228330, 7228331, 7228332 via cif-deposit CGI script. |
7228332.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.