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Information card for entry 4128507
Preview
| Coordinates | 4128507.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H27 Cl F N O2 |
|---|---|
| Calculated formula | C19 H27 Cl F N O2 |
| 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 | 13.4572 ± 0.001 Å |
| b | 17.9878 ± 0.0008 Å |
| c | 15.8501 ± 0.0009 Å |
| α | 90° |
| β | 107.078 ± 0.007° |
| γ | 90° |
| Cell volume | 3667.6 ± 0.4 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1438 |
| Residual factor for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections | 0.2302 |
| Weighted residual factors for significantly intense reflections | 0.1814 |
| Weighted residual factors for all reflections included in the refinement | 0.2302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0244 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4128507.cif |
| 221589 | 2019-11-03 | cif/ Adding structures of 4128504, 4128505, 4128506, 4128507 via cif-deposit CGI script. |
4128507.cif |
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Users of the data should acknowledge the original authors of the
structural data.