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Information card for entry 4121574
Preview
| Coordinates | 4121574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H19 F O2 |
|---|---|
| Calculated formula | C22 H19 F O2 |
| SMILES | F[C@](C(=O)c1ccc(OC)cc1)(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 | 5.8612 ± 0.0001 Å |
| b | 15.7648 ± 0.0003 Å |
| c | 18.3237 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1693.12 ± 0.13 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 | 0.0238 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.0599 |
| Weighted residual factors for all reflections included in the refinement | 0.06 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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. |
4121574.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. |
4121574.cif |
| 110343 | 2014-04-18 | cif/ Updating files of 4121570, 4121571, 4121572, 4121573, 4121574 Original log message: Adding full bibliography for 4121570--4121574.cif. |
4121574.cif |
| 108579 | 2014-04-02 | cif/ Adding structures of 4121574 via cif-deposit CGI script. |
4121574.cif |
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Users of the data should acknowledge the original authors of the
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