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Information card for entry 4124324
Preview
| Coordinates | 4124324.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H19 F3 |
|---|---|
| Calculated formula | C22 H19 F3 |
| SMILES | FC(F)(F)[C@@H](CCc1ccccc1)c1ccc(cc1)c1ccccc1 |
| Title of publication | Stereoconvergent Negishi Arylations of Racemic Secondary Alkyl Electrophiles: Differentiating between a CF3 and an Alkyl Group. |
| Authors of publication | Liang, Yufan; Fu, Gregory C. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 30 |
| Pages of publication | 9523 - 9526 |
| a | 11.0486 ± 0.0003 Å |
| b | 5.4958 ± 0.0002 Å |
| c | 14.194 ± 0.0004 Å |
| α | 90° |
| β | 96.3784 ± 0.0011° |
| γ | 90° |
| Cell volume | 856.54 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120.15 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0286 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54178 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. |
4124324.cif |
| 154226 | 2015-09-04 | cif/ Adding structures of 4124324 via cif-deposit CGI script. |
4124324.cif |
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Users of the data should acknowledge the original authors of the
structural data.