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Information card for entry 7113367
Preview
| Coordinates | 7113367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H27 Br N2 O5 |
|---|---|
| Calculated formula | C28 H27 Br N2 O5 |
| SMILES | Brc1ccc([C@@H]([C@]2(C(=O)N(c3c2cccc3)C(=O)OC(C)(C)C)Cc2ccccc2)CN(=O)=O)cc1 |
| Title of publication | Novel tartrate-derived guanidine-catalyzed highly enantio- and diastereoselective Michael addition of 3-substituted oxindoles to nitroolefins |
| Authors of publication | Liwei Zou; Xiaoze Bao; Yuanyuan Ma; Yuming Song; Jingping Qu; Baomin Wang |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 5760 |
| a | 12.3183 ± 0.0011 Å |
| b | 12.3183 ± 0.0011 Å |
| c | 36.329 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5512.6 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.0753 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7113367.cif |
| 180247 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33. |
7113367.cif |
| 114547 | 2014-05-26 | cif/ Adding structures of 7113367 via cif-deposit CGI script. |
7113367.cif |
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Users of the data should acknowledge the original authors of the
structural data.