Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7127797
Preview
| Coordinates | 7127797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H10 Br Cl3 O |
|---|---|
| Calculated formula | C19 H10 Br Cl3 O |
| SMILES | Brc1ccc(C(=O)c2c(C=C(Cl)Cl)c3c(cc2)ccc(Cl)c3)cc1 |
| Title of publication | Engaging 1,7-diynes in a photocatalytic Kharasch-type addition/1,5-(S<sub>N</sub>'')-substitution cascade toward β-gem-dihalovinyl carbonyls. |
| Authors of publication | Wu, Dan; Hao, Wen-Juan; Rao, Qian; Lu, Yi; Tu, Shu-Jiang; Jiang, Bo |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 15 |
| Pages of publication | 1911 - 1914 |
| a | 7.3649 ± 0.0007 Å |
| b | 10.1031 ± 0.0009 Å |
| c | 12.6796 ± 0.0011 Å |
| α | 73.123 ± 0.001° |
| β | 89.989 ± 0.002° |
| γ | 85.119 ± 0.002° |
| Cell volume | 899.26 ± 0.14 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1012 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.169 |
| Weighted residual factors for all reflections included in the refinement | 0.1806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7127797.cif |
| 262503 | 2021-03-05 | cif/ Updating files of 7127797, 7127798 Original log message: Adding full bibliography for 7127797--7127798.cif. |
7127797.cif |
| 260954 | 2021-01-15 | cif/ Adding structures of 7127797, 7127798 via cif-deposit CGI script. |
7127797.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.