Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545993
Preview
| Coordinates | 1545993.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 O2 |
|---|---|
| Calculated formula | C22 H18 O2 |
| SMILES | O1c2ccccc2[C@H](c2ccccc2)C[C@]21OCc1c2cccc1.O1c2ccccc2[C@@H](c2ccccc2)C[C@@]21OCc1c2cccc1 |
| Title of publication | Synthesis of Spiroketals by Synergistic Gold and Scandium Catalysis |
| Authors of publication | Liang, Man; Zhang, Shuai; Jia, Jiong; Tung, Chen-Ho; Wang, Jianwu; Xu, Zhenghu |
| Journal of publication | Organic Letters |
| Year of publication | 2017 |
| a | 7.689 ± 0.003 Å |
| b | 10.82 ± 0.004 Å |
| c | 11.135 ± 0.005 Å |
| α | 100.707 ± 0.003° |
| β | 101.208 ± 0.003° |
| γ | 106.471 ± 0.003° |
| Cell volume | 842.4 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298.15 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545993.cif |
| 215051 | 2019-05-13 | cif/1 Fixing Z values and formulae |
1545993.cif |
| 196539 | 2017-05-06 | cif/ Adding structures of 1545993 via cif-deposit CGI script. |
1545993.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.