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Information card for entry 4037492
Preview
| Coordinates | 4037492.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H23 N3 O5 S |
|---|---|
| Calculated formula | C30 H23 N3 O5 S |
| SMILES | S(=O)(=O)(N1c2ccccc2C2(C1=O)CC(=C(C2(C#N)C#N)c1ccccc1)C(=O)OCC)c1ccc(cc1)C |
| Title of publication | PPh<sub>3</sub> Mediated Reductive Annulation Reaction between Isatins and Electron Deficient Dienes to Construct Spirooxindole Compounds. |
| Authors of publication | Zhang, Lei; Lu, Hong; Xu, Guo-Qiang; Wang, Zhu-Yin; Xu, Peng-Fei |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 11 |
| Pages of publication | 5782 - 5789 |
| a | 12.5227 ± 0.0005 Å |
| b | 13.8588 ± 0.0004 Å |
| c | 15.9556 ± 0.0006 Å |
| α | 90° |
| β | 101.452 ± 0.004° |
| γ | 90° |
| Cell volume | 2713.96 ± 0.17 Å3 |
| Cell temperature | 292.78 ± 0.1 K |
| Ambient diffraction temperature | 292.78 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.117 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1289 |
| Weighted residual factors for all reflections included in the refinement | 0.1636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037492.cif |
| 236245 | 2019-11-24 | cif/ Adding structures of 4037492 via cif-deposit CGI script. |
4037492.cif |
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Users of the data should acknowledge the original authors of the
structural data.