Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4128883
Preview
| Coordinates | 4128883.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 F3 O2 |
|---|---|
| Calculated formula | C19 H17 F3 O2 |
| SMILES | FC(F)(F)c1cc([C@@]2(C(=O)CCCC2)c2ccc(O)cc2)ccc1 |
| Title of publication | Catalytic Enantioselective House-Meinwald Rearrangement: Efficient Construction of All-Carbon Quaternary Stereocenters. |
| Authors of publication | Ma, Dengke; Miao, Chun-Bao; Sun, Jianwei |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 35 |
| Pages of publication | 13783 - 13787 |
| a | 9.81945 ± 0.0001 Å |
| b | 10.42071 ± 0.00011 Å |
| c | 15.41623 ± 0.00015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1577.48 ± 0.03 Å3 |
| Cell temperature | 100.2 ± 0.4 K |
| Ambient diffraction temperature | 100.2 ± 0.4 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.022 |
| Residual factor for significantly intense reflections | 0.0219 |
| Weighted residual factors for significantly intense reflections | 0.0572 |
| Weighted residual factors for all reflections included in the refinement | 0.0573 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4128883.cif |
| 221918 | 2019-11-03 | cif/ Adding structures of 4128883 via cif-deposit CGI script. |
4128883.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.