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Information card for entry 1554925
Preview
| Coordinates | 1554925.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H31 Br Cl3 N3 O4 |
|---|---|
| Calculated formula | C38 H31 Br Cl3 N3 O4 |
| SMILES | C1(=O)[C@]2(c3ccccc3N1Cc1ccccc1)[C@]1(C(=NN(C1=O)Cc1ccccc1)C)C=C([C@@H]2c1ccc(Br)cc1)C(=O)OC.C(Cl)(Cl)Cl |
| Title of publication | Creation of bispiro[pyrazolone-3,3′-oxindoles] via a phosphine-catalyzed enantioselective [3 + 2] annulation of the Morita–Baylis–Hillman carbonates with pyrazoloneyldiene oxindoles |
| Authors of publication | Zhang, Jing; Chan, Wai-Lun; Chen, Ligong; Ullah, Nisar; Lu, Yixin |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 13 |
| Pages of publication | 2210 |
| a | 9.1965 ± 0.0003 Å |
| b | 9.694 ± 0.0004 Å |
| c | 38.3086 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3415.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0252 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0597 |
| Weighted residual factors for all reflections included in the refinement | 0.0599 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554925.cif |
| 238213 | 2019-11-24 | cif/ Adding structures of 1554925 via cif-deposit CGI script. |
1554925.cif |
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Users of the data should acknowledge the original authors of the
structural data.