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Information card for entry 4126206
Preview
| Coordinates | 4126206.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H22 Cl3 N3 O3 |
|---|---|
| Calculated formula | C21 H22 Cl3 N3 O3 |
| SMILES | Clc1c([C@@H](NC(=O)OC(C)(C)C)[C@@H](Cl)C(=O)N2c3ncccc3CC2)ccc(Cl)c1 |
| 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 | 19.4252 ± 0.0006 Å |
| b | 19.4252 ± 0.0006 Å |
| c | 12.1355 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3965.7 ± 0.2 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 5 |
| Space group number | 173 |
| Hermann-Mauguin space group symbol | P 63 |
| Hall space group symbol | P 6c |
| Residual factor for all reflections | 0.0495 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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. |
4126206.cif |
| 200663 | 2017-09-12 | cif/ Updating files of 4126206, 4126207, 4126208 Original log message: Adding full bibliography for 4126206--4126208.cif. |
4126206.cif |
| 197717 | 2017-06-10 | cif/ Adding structures of 4126206 via cif-deposit CGI script. |
4126206.cif |
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Users of the data should acknowledge the original authors of the
structural data.