Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1559190
Preview
| Coordinates | 1559190.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | SP34Cl |
|---|---|
| Formula | C21 H19 Cl N4 |
| Calculated formula | C21 H19 Cl N4 |
| SMILES | Clc1ccc(CC(c2nn3c(c4ncccc4)ccnc3c2)(C)C)cc1 |
| Title of publication | Temperature-modulated selective C(sp3)−H or C(sp2)−H arylation through palladium catalysis |
| Authors of publication | Gogula, Thirupathi; Zhang, Jinquan; Reddy, Madhava; Zhang, Shuaizhong; Zou, Hongbin |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 8.907 ± 0.006 Å |
| b | 10.254 ± 0.009 Å |
| c | 11.143 ± 0.009 Å |
| α | 68.74 ± 0.04° |
| β | 87.11 ± 0.04° |
| γ | 66.43 ± 0.04° |
| Cell volume | 864 ± 1.3 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1142 |
| Weighted residual factors for all reflections included in the refinement | 0.1185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256749 (current) | 2020-09-25 | cif/ Adding structures of 1559189, 1559190, 1559191, 1559192 via cif-deposit CGI script. |
1559190.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.