Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546380
Preview
| Coordinates | 1546380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H15 Br N2 |
|---|---|
| Calculated formula | C21 H15 Br N2 |
| SMILES | Brc1ccc(c2nn(c3ccccc3)c(c3ccccc3)c2)cc1 |
| Title of publication | A Regioselective Approach to Trisubstituted Pyrazoles via Palladium-Catalyzed Oxidative Sonogashira-Carbonylation of Arylhydrazines |
| Authors of publication | Tu, Yongliang; Zhang, Zhenming; Wang, Tao; Ke, Jiamei; Zhao, Junfeng |
| Journal of publication | Organic Letters |
| Year of publication | 2017 |
| a | 19.0662 ± 0.001 Å |
| b | 5.923 ± 0.0002 Å |
| c | 15.8955 ± 0.0007 Å |
| α | 90° |
| β | 110.623 ± 0.006° |
| γ | 90° |
| Cell volume | 1680.03 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0724 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198122 (current) | 2017-06-24 | cif/ Adding structures of 1546380 via cif-deposit CGI script. |
1546380.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.