Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4121572
Preview
| Coordinates | 4121572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H17 F O2 |
|---|---|
| Calculated formula | C21 H17 F O2 |
| SMILES | F[C@@](OC(=O)c1ccccc1)(Cc1ccccc1)c1ccccc1 |
| Title of publication | Catalytic Asymmetric Synthesis of Tertiary Alkyl Fluorides: Negishi Cross-Couplings of Racemic α,α-Dihaloketones. |
| Authors of publication | Liang, Yufan; Fu, Gregory C. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 14 |
| Pages of publication | 5520 - 5524 |
| a | 23.9583 ± 0.0004 Å |
| b | 5.7432 ± 0.0001 Å |
| c | 11.8825 ± 0.0008 Å |
| α | 90° |
| β | 98.352 ± 0.007° |
| γ | 90° |
| Cell volume | 1617.66 ± 0.12 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 1.54187 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. |
4121572.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4121572.cif |
| 110343 | 2014-04-18 | cif/ Updating files of 4121570, 4121571, 4121572, 4121573, 4121574 Original log message: Adding full bibliography for 4121570--4121574.cif. |
4121572.cif |
| 108577 | 2014-04-02 | cif/ Adding structures of 4121572 via cif-deposit CGI script. |
4121572.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.