Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7714252
Preview
| Coordinates | 7714252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H13 N3 O |
|---|---|
| Calculated formula | C13 H13 N3 O |
| SMILES | O=C(/N=c1/[n+](cccc1C)C)c1ncccc1 |
| Title of publication | Electronically flexible PYA ligands for efficient palladium-catalyzed α-arylation of ketones |
| Authors of publication | Reusser, Esaie; Albrecht, Martin |
| Journal of publication | Dalton Transactions |
| Year of publication | 2023 |
| a | 10.25664 ± 0.00008 Å |
| b | 9.94244 ± 0.00008 Å |
| c | 11.26378 ± 0.00009 Å |
| α | 90° |
| β | 91.5286 ± 0.0007° |
| γ | 90° |
| Cell volume | 1148.23 ± 0.016 Å3 |
| Cell temperature | 173.01 ± 0.1 K |
| Ambient diffraction temperature | 173.01 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.032 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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 |
|---|---|---|---|
| 287024 (current) | 2023-10-19 | cif/ Adding structures of 7714251, 7714252, 7714253, 7714254, 7714255, 7714256, 7714257 via cif-deposit CGI script. |
7714252.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.