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Information card for entry 4037491
Preview
| Coordinates | 4037491.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H22 Br N3 O5 S |
|---|---|
| Calculated formula | C30 H22 Br N3 O5 S |
| SMILES | Brc1ccc(C(=C(C#N)C#N)[C@]2([C@]3(c4c(N(S(=O)(=O)c5ccc(cc5)C)C3=O)cccc4)C2)C(=O)OCC)cc1.Brc1ccc(C(=C(C#N)C#N)[C@@]2([C@@]3(c4c(N(S(=O)(=O)c5ccc(cc5)C)C3=O)cccc4)C2)C(=O)OCC)cc1 |
| 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 | 8.2464 ± 0.0005 Å |
| b | 16.2806 ± 0.001 Å |
| c | 21.1267 ± 0.0011 Å |
| α | 90° |
| β | 97.119 ± 0.006° |
| γ | 90° |
| Cell volume | 2814.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1222 |
| Residual factor for significantly intense reflections | 0.0946 |
| Weighted residual factors for significantly intense reflections | 0.2594 |
| Weighted residual factors for all reflections included in the refinement | 0.2736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.178 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4037491.cif |
| 236243 | 2019-11-24 | cif/ Adding structures of 4037491 via cif-deposit CGI script. |
4037491.cif |
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Users of the data should acknowledge the original authors of the
structural data.