Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7129527
Preview
| Coordinates | 7129527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H21 N O3 |
|---|---|
| Calculated formula | C18 H21 N O3 |
| SMILES | O=N(=O)C1(C2CC3CC1CC(C3)C2)CC(=O)c1ccccc1 |
| Title of publication | Synthesis of β-Nitro Ketone from Geminal Bromonitroalkane and Silyl Enol Ether by Visible Light Photoredox Catalysis |
| Authors of publication | Cao, Haoying; Ma, Shanshan; Feng, Yanhong; Guo, Yawen; Jiao, Peng |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 6.5851 ± 0.0001 Å |
| b | 10.4477 ± 0.0001 Å |
| c | 21.375 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1470.58 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0278 |
| Residual factor for significantly intense reflections | 0.0275 |
| Weighted residual factors for significantly intense reflections | 0.0739 |
| Weighted residual factors for all reflections included in the refinement | 0.0741 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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 |
|---|---|---|---|
| 271974 (current) | 2022-01-11 | cif/ Adding structures of 7129526, 7129527, 7129528, 7129529, 7129530, 7129531, 7129532 via cif-deposit CGI script. |
7129527.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.