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Information card for entry 4133308
Preview
| Coordinates | 4133308.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H30 Cl N3 O3 |
|---|---|
| Calculated formula | C31 H30 Cl N3 O3 |
| SMILES | Cl[C@H](/C=C/C(=O)n1nc(cc1c1ccccc1)c1ccccc1)[C@H](NC(=O)OC(C)(C)C)c1ccccc1 |
| Title of publication | Catalytic Asymmetric Construction of Halogenated Stereogenic Carbon Centers by Direct Vinylogous Mannich-Type Reaction. |
| Authors of publication | Zhong, Feng; Yue, Wen-Jun; Zhang, Hai-Jun; Zhang, Cheng-Yuan; Yin, Liang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 45 |
| Pages of publication | 15170 - 15175 |
| a | 11.1116 ± 0.0014 Å |
| b | 10.1824 ± 0.0013 Å |
| c | 12.4713 ± 0.0016 Å |
| α | 90° |
| β | 101.661 ± 0.003° |
| γ | 90° |
| Cell volume | 1381.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4133308.cif |
| 243129 | 2019-11-26 | cif/ Adding structures of 4133308 via cif-deposit CGI script. |
4133308.cif |
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Users of the data should acknowledge the original authors of the
structural data.