Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7247744
Preview
| Coordinates | 7247744.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H16 Br N |
|---|---|
| Calculated formula | C24 H16 Br N |
| SMILES | Brc1c(c2cc(C#Cc3ccccc3)cc(c2nc1)C)c1ccccc1 |
| Title of publication | NBS-mediated bromination and dehydrogenation of tetrahydro-quinoline in one pot: scope and mechanistic study |
| Authors of publication | Yang, Ruchun; Xiong, Yongge; Deng, Si; Bai, Jiang; Song, Xian-Rong; Xiao, Qiang |
| Journal of publication | RSC Advances |
| Year of publication | 2023 |
| Journal volume | 13 |
| Journal issue | 47 |
| Pages of publication | 33495 - 33499 |
| a | 11.338 ± 0.0014 Å |
| b | 12.4628 ± 0.0015 Å |
| c | 13.4549 ± 0.0017 Å |
| α | 90° |
| β | 106.655 ± 0.002° |
| γ | 90° |
| Cell volume | 1821.5 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287637 (current) | 2023-11-16 | cif/ Adding structures of 7247744 via cif-deposit CGI script. |
7247744.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.