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Information card for entry 4128504
Preview
| Coordinates | 4128504.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H22 F N |
|---|---|
| Calculated formula | C19 H22 F N |
| SMILES | F[C@@H](c1ccccc1)[C@@H](N1CCCCC1)c1ccccc1 |
| Title of publication | Hydrogen Bonding Phase-Transfer Catalysis with Potassium Fluoride: Enantioselective Synthesis of β-Fluoroamines. |
| Authors of publication | Pupo, Gabriele; Vicini, Anna Chiara; Ascough, David M. H.; Ibba, Francesco; Christensen, Kirsten E.; Thompson, Amber L.; Brown, John M.; Paton, Robert S.; Gouverneur, Véronique |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 7 |
| Pages of publication | 2878 - 2883 |
| a | 8.4671 ± 0.0002 Å |
| b | 11.6731 ± 0.0003 Å |
| c | 16.0818 ± 0.0004 Å |
| α | 90° |
| β | 100.441 ± 0.002° |
| γ | 90° |
| Cell volume | 1563.16 ± 0.07 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for all reflections | 0.0853 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.0853 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9985 |
| 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. |
4128504.cif |
| 221589 | 2019-11-03 | cif/ Adding structures of 4128504, 4128505, 4128506, 4128507 via cif-deposit CGI script. |
4128504.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.