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Information card for entry 4124565
Preview
| Coordinates | 4124565.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | M4 |
|---|---|
| Chemical name | toste135 |
| Formula | C23 H23 F N2 O5 S |
| Calculated formula | C23 H23 F N2 O5 S |
| Title of publication | Palladium-Catalyzed Enantioselective 1,1-Fluoroarylation of Aminoalkenes. |
| Authors of publication | He, Ying; Yang, Zhenyu; Thornbury, Richard T.; Toste, F. Dean |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 38 |
| Pages of publication | 12207 - 12210 |
| a | 5.9216 ± 0.0003 Å |
| b | 20.07 ± 0.001 Å |
| c | 18.4872 ± 0.0009 Å |
| α | 90° |
| β | 96.45 ± 0.003° |
| γ | 90° |
| Cell volume | 2183.23 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0798 |
| Residual factor for significantly intense reflections | 0.074 |
| Weighted residual factors for significantly intense reflections | 0.1915 |
| Weighted residual factors for all reflections included in the refinement | 0.1968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4124565.cif |
| 204147 | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4124565.cif |
| 159586 | 2015-10-05 | cif/ Adding structures of 4124565 via cif-deposit CGI script. |
4124565.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.