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Information card for entry 7115391
Preview
| Coordinates | 7115391.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H22 Br Cl2 N3 O6 |
|---|---|
| Calculated formula | C30 H22 Br Cl2 N3 O6 |
| SMILES | Brc1cccc2[C@]3(C(=O)Nc12)C(=C(O[C@@]3(C(=C)C(=O)OCC)c1ccc(N(=O)=O)cc1)c1ccccc1)C#N.ClCCl |
| Title of publication | Phosphine-catalyzed asymmetric [4+1] annulation of activated alpha,beta-unsaturated ketones with Morita-Baylis-Hillman carbonates: enantioselective synthesis of spirooxindoles containing two adjacent quaternary stereocenters |
| Authors of publication | Fang-Le Hu; Yin Wei; Min Shi |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 8912 |
| a | 13.339 ± 0.0014 Å |
| b | 15.3601 ± 0.0016 Å |
| c | 30.918 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6334.7 ± 1.1 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1212 |
| Residual factor for significantly intense reflections | 0.0929 |
| Weighted residual factors for significantly intense reflections | 0.2276 |
| Weighted residual factors for all reflections included in the refinement | 0.2416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
7115391.cif |
| 180267 | 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 7/11/53. |
7115391.cif |
| 124271 | 2014-09-26 | cif/ Adding structures of 7115390, 7115391 via cif-deposit CGI script. |
7115391.cif |
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Users of the data should acknowledge the original authors of the
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