Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554920
Preview
| Coordinates | 1554920.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H16 N2 O2 S |
|---|---|
| Calculated formula | C21 H16 N2 O2 S |
| SMILES | n1(c2ccccc2c2ccccc12)c1cn(c2ccccc12)S(=O)(=O)C |
| Title of publication | Efficient synthesis of C-N-coupled heterobiaryls by sequential N-H functionalization reactions. |
| Authors of publication | Lee, Dong Jin; Yoo, Eun Jeong |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 8 |
| Pages of publication | 1830 - 1833 |
| a | 13.529 ± 0.0011 Å |
| b | 16.7566 ± 0.0013 Å |
| c | 8.6938 ± 0.0007 Å |
| α | 90° |
| β | 116.175 ± 0.001° |
| γ | 90° |
| Cell volume | 1768.8 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0773 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.1431 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.28 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238209 (current) | 2019-11-24 | cif/ Adding structures of 1554920 via cif-deposit CGI script. |
1554920.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.