Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7226984
Preview
| Coordinates | 7226984.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H13 F O2 |
|---|---|
| Calculated formula | C13 H13 F O2 |
| SMILES | FC(=C1/C(=O)CCC1)/c1ccc(OC)cc1 |
| Title of publication | Silver-initiated radical ring expansion/fluorination of ethynyl cyclobutanols: efficient synthesis of monofluoroethenyl cyclopentanones |
| Authors of publication | Tian, Qingshan; Chen, Bin; Zhang, Guozhu |
| Journal of publication | Green Chem. |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 23 |
| Pages of publication | 6236 |
| a | 14.2255 ± 0.0014 Å |
| b | 6.0009 ± 0.0006 Å |
| c | 13.9246 ± 0.0013 Å |
| α | 90° |
| β | 114.398 ± 0.001° |
| γ | 90° |
| Cell volume | 1082.53 ± 0.18 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.066 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1464 |
| Weighted residual factors for all reflections included in the refinement | 0.1576 |
| 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 |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226984.cif |
| 190222 | 2017-01-09 | cif/ Updating files of 7226984 Original log message: Adding full bibliography for 7226984.cif. |
7226984.cif |
| 187777 | 2016-11-03 | cif/ Adding structures of 7226984 via cif-deposit CGI script. |
7226984.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.