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Information card for entry 4126208
Preview
| Coordinates | 4126208.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H23 Cl2 N3 O3 |
|---|---|
| Calculated formula | C21 H23 Cl2 N3 O3 |
| SMILES | Cl[C@H]([C@@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1)C(=O)N1c2ncccc2CC1 |
| Title of publication | α-Halo Amides as Competent Latent Enolates: Direct Catalytic Asymmetric Mannich-Type Reaction. |
| Authors of publication | Sun, Bo; Balaji, Pandur Venkatesan; Kumagai, Naoya; Shibasaki, Masakatsu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 24 |
| Pages of publication | 8295 - 8301 |
| a | 9.6942 ± 0.0003 Å |
| b | 10.5648 ± 0.0003 Å |
| c | 20.0832 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2056.87 ± 0.11 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 5 |
| 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 | 0.076 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 1.54187 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. |
4126208.cif |
| 200663 | 2017-09-12 | cif/ Updating files of 4126206, 4126207, 4126208 Original log message: Adding full bibliography for 4126206--4126208.cif. |
4126208.cif |
| 197719 | 2017-06-10 | cif/ Adding structures of 4126208 via cif-deposit CGI script. |
4126208.cif |
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Users of the data should acknowledge the original authors of the
structural data.