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Information card for entry 1554747
Preview
| Coordinates | 1554747.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H17 Cl3 N2 O2 S |
|---|---|
| Calculated formula | C25 H17 Cl3 N2 O2 S |
| SMILES | c1(ccccc1[C@@H]1[C@@]2(C(=O)Nc3ccccc23)[C@]21SC(=NC2=O)c1ccccc1)Cl.ClCCl.c1(ccccc1[C@H]1[C@]2(C(=O)Nc3ccccc23)[C@@]21SC(=NC2=O)c1ccccc1)Cl.ClCCl |
| Title of publication | Organocatalytic asymmetric synthesis of highly functionalized spiro-thiazolone–cyclopropane-oxindoles bearing two vicinal spiro quaternary centers |
| Authors of publication | Wang, Shengzheng; Guo, Zhongjie; Wu, Ying; Liu, Wei; Liu, Xueying; Zhang, Shengyong; Sheng, Chunquan |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 9 |
| Pages of publication | 1442 |
| a | 13.0109 ± 0.0008 Å |
| b | 11.5329 ± 0.0005 Å |
| c | 16.1284 ± 0.0009 Å |
| α | 90° |
| β | 109.629 ± 0.006° |
| γ | 90° |
| Cell volume | 2279.5 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1366 |
| Residual factor for significantly intense reflections | 0.1264 |
| Weighted residual factors for significantly intense reflections | 0.3338 |
| Weighted residual factors for all reflections included in the refinement | 0.338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 1.54184 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. |
1554747.cif |
| 238096 | 2019-11-24 | cif/ Adding structures of 1554747 via cif-deposit CGI script. |
1554747.cif |
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Users of the data should acknowledge the original authors of the
structural data.