Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1553969
Preview
| Coordinates | 1553969.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H19 F O2 |
|---|---|
| Calculated formula | C23 H19 F O2 |
| SMILES | Fc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)c3c([C@@H](O)C2)cccc3)cc1.Fc1ccc([C@H]2[C@H](C(=O)c3ccccc3)c3c([C@H](O)C2)cccc3)cc1 |
| Title of publication | A silver-catalyzed three-component reaction via stabilized cation: synthesis of polysubstituted tetrahydronaphthols and tetrahydronaphthylamines |
| Authors of publication | Luo, Hejiang; Liang, Renxiao; Chen, Lianfen; Jiang, Huanfeng; Zhu, Shifa |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 7 |
| Pages of publication | 1160 |
| a | 8.9683 ± 0.0005 Å |
| b | 9.8217 ± 0.0005 Å |
| c | 11.353 ± 0.0007 Å |
| α | 75.074 ± 0.005° |
| β | 77.458 ± 0.005° |
| γ | 63.345 ± 0.005° |
| Cell volume | 857.59 ± 0.09 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0681 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1073 |
| Weighted residual factors for all reflections included in the refinement | 0.1198 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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 |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553969.cif |
| 236218 | 2019-11-24 | cif/ Adding structures of 1553968, 1553969 via cif-deposit CGI script. |
1553969.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.