Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554775
Preview
| Coordinates | 1554775.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H20 N2 Se |
|---|---|
| Calculated formula | C19 H20 N2 Se |
| SMILES | [Se](C1CCCCC1)c1n2ccccc2nc1c1ccccc1 |
| Title of publication | Oxidative dual C‒H selenation of imidazoheterocycles with ethers or alkanes using selenium powder via a radical pathway |
| Authors of publication | Guo, Tao; Wei, Xu-Ning; Liu, Yu; Zhang, Pan-Ke; Zhao, Yun-Hui |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 9 |
| Pages of publication | 1414 |
| a | 13.3462 ± 0.0004 Å |
| b | 10.2259 ± 0.0003 Å |
| c | 12.0633 ± 0.0004 Å |
| α | 90° |
| β | 96.466 ± 0.001° |
| γ | 90° |
| Cell volume | 1635.89 ± 0.09 Å3 |
| Cell temperature | 161 ± 2 K |
| Ambient diffraction temperature | 161 ± 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 | 0.0273 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0699 |
| Weighted residual factors for all reflections included in the refinement | 0.0712 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | cukα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238113 (current) | 2019-11-24 | cif/ Adding structures of 1554775 via cif-deposit CGI script. |
1554775.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.