Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4134370
Preview
| Coordinates | 4134370.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H16 O2 S |
|---|---|
| Calculated formula | C16 H16 O2 S |
| SMILES | S(=O)(=O)(C1CC(c2ccccc2)C1)c1ccccc1 |
| Title of publication | Polarity-Reversal Strategy for Functionalization of Electrophilic Strained Molecules via Light-Driven Cobalt Catalysis. |
| Authors of publication | Ociepa, Micha; Wierzba, Aleksandra J.; Turkowska, Joanna; Gryko, Dorota |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 11.02997 ± 0.00009 Å |
| b | 5.8365 ± 0.00006 Å |
| c | 21.1485 ± 0.0002 Å |
| α | 90° |
| β | 92.4068 ± 0.0008° |
| γ | 90° |
| Cell volume | 1360.26 ± 0.02 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 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 | 0.0323 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for all reflections included in the refinement | 0.0836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0347 |
| Diffraction radiation wavelength | 1.54184 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249208 (current) | 2020-03-10 | cif/ Adding structures of 4134370 via cif-deposit CGI script. |
4134370.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.