Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1564281
Preview
| Coordinates | 1564281.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H18 Br N3 O |
|---|---|
| Calculated formula | C23 H18 Br N3 O |
| SMILES | Brc1ccc(/C=C(/C=C)c2n(c3c(c2)cc(OC)cc3)c2ncccn2)cc1 |
| Title of publication | Stereoselective rhodium-catalyzed 2-C‒H 1,3-dienylation of indoles: dual functions of the directing group |
| Authors of publication | Zhai, Yizhan; Zhang, Xue; Ma, Shengming |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 7.4828 ± 0.0005 Å |
| b | 7.7696 ± 0.0006 Å |
| c | 16.9566 ± 0.0012 Å |
| α | 95.198 ± 0.004° |
| β | 91.243 ± 0.004° |
| γ | 108.491 ± 0.004° |
| Cell volume | 929.76 ± 0.12 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 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 | 0.0914 |
| Residual factor for significantly intense reflections | 0.0808 |
| Weighted residual factors for significantly intense reflections | 0.2228 |
| Weighted residual factors for all reflections included in the refinement | 0.2407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267843 (current) | 2021-07-31 | cif/ Adding structures of 1564281 via cif-deposit CGI script. |
1564281.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.