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Information card for entry 4123819
Preview
| Coordinates | 4123819.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | DHM6-170C |
|---|---|
| Chemical name | toste126 |
| Formula | C25 H28 N4 O2 |
| Calculated formula | C25 H28 N4 O2 |
| SMILES | c1(ccc(cc1C)N(=O)=O)N/N=C(\C(C)C)[C@H](c1ccccc1)Nc1ccc(cc1)C |
| Title of publication | A Nucleophilic Strategy for Enantioselective Intermolecular α-Amination: Access to Enantioenriched α-Arylamino Ketones. |
| Authors of publication | Miles, Dillon H.; Guasch, Joan; Toste, F. Dean |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 24 |
| Pages of publication | 7632 - 7635 |
| a | 8.209 ± 0.0011 Å |
| b | 9.9163 ± 0.0013 Å |
| c | 27.474 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2236.5 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0286 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.0749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
4123819.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. |
4123819.cif |
| 141358 | 2015-07-09 | cif/ Updating files of 4123819 Original log message: Adding full bibliography for 4123819.cif. |
4123819.cif |
| 139147 | 2015-06-13 | cif/ Adding structures of 4123819 via cif-deposit CGI script. |
4123819.cif |
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Users of the data should acknowledge the original authors of the
structural data.