Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1544026
Preview
| Coordinates | 1544026.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H19 Br N2 O2 S |
|---|---|
| Calculated formula | C22 H19 Br N2 O2 S |
| SMILES | Brc1ccc(N(S(=O)(=O)C)C(/N=C/c2ccccc2)=C\c2ccccc2)cc1 |
| Title of publication | Synthesis of 2-Aza-1,3-butadienes through Gold-Catalyzed Intermolecular Ynamide Amination/C-H Functionalization. |
| Authors of publication | Shu, Chao; Shen, Cang-Hai; Wang, Yong-Heng; Li, Long; Li, Tao; Lu, Xin; Ye, Long-Wu |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| a | 11.662 ± 0.003 Å |
| b | 7.774 ± 0.002 Å |
| c | 12.367 ± 0.003 Å |
| α | 90° |
| β | 115.135 ± 0.004° |
| γ | 90° |
| Cell volume | 1015 ± 0.4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0771 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186167 (current) | 2016-09-06 | cif/ Adding structures of 1544026 via cif-deposit CGI script. |
1544026.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.