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Information card for entry 7117947
Preview
| Coordinates | 7117947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H24 Br N3 O3 |
|---|---|
| Calculated formula | C30 H24 Br N3 O3 |
| SMILES | Brc1ccc([C@H]2[C@H](N(=O)=O)[C@@H](N[C@@]32c2c(N(C3=O)Cc3ccccc3)cccc2)c2ccccc2)cc1 |
| Title of publication | Catalytic asymmetric construction of spiro[pyrrolidine-2,3'-oxindole] scaffolds through chiral phosphoric acid-catalyzed 1,3-dipolar cycloaddition involving 3-amino oxindoles |
| Authors of publication | Guodong Zhu; Baomin Wang; Xiaoze Bao; Huanrui Zhang; Qian Wei; Jingping Qu |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 15510 |
| a | 10.8543 ± 0.0002 Å |
| b | 13.163 ± 0.0002 Å |
| c | 17.7406 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2534.69 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0423 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0736 |
| Weighted residual factors for all reflections included in the refinement | 0.0766 |
| 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. |
7117947.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7117947.cif |
| 169188 | 2015-10-20 | cif/ Adding structures of 7117947 via cif-deposit CGI script. |
7117947.cif |
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Users of the data should acknowledge the original authors of the
structural data.