Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1565126
Preview
| Coordinates | 1565126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H21 Br N2 O2 |
|---|---|
| Calculated formula | C30 H21 Br N2 O2 |
| SMILES | Brc1n(NC(=O)c2ccccc2)c2c(c3c(cc2)cccc3)c1c1c2ccccc2ccc1OC |
| Title of publication | Organocatalytic cycloaddition–elimination cascade for atroposelective construction of heterobiaryls |
| Authors of publication | Xu, Wen-Lei; Zhao, Wei-Ming; Zhang, Ru-Xia; Chen, Jie; Zhou, Ling |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 15.9745 ± 0.0003 Å |
| b | 15.9745 ± 0.0003 Å |
| c | 7.8531 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1735.51 ± 0.08 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 5 |
| Space group number | 144 |
| Hermann-Mauguin space group symbol | P 31 |
| Hall space group symbol | P 31 |
| Residual factor for all reflections | 0.0171 |
| Residual factor for significantly intense reflections | 0.0171 |
| Weighted residual factors for significantly intense reflections | 0.0443 |
| Weighted residual factors for all reflections included in the refinement | 0.0443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270328 (current) | 2021-11-06 | cif/ Adding structures of 1565125, 1565126 via cif-deposit CGI script. |
1565126.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.