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Information card for entry 1554253
Preview
| Coordinates | 1554253.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H21 Br F3 N3 O4 S |
|---|---|
| Calculated formula | C25 H21 Br F3 N3 O4 S |
| SMILES | S=C1N[C@@]2([C@H]([C@]31C(=O)N(C(=O)OC(C)(C)C)c1c3c(Br)ccc1)C(F)(F)F)C(=O)N(C)c1ccccc21 |
| Title of publication | Organocatalytic Michael/cyclization cascade reactions of 3-isothiocyanato oxindoles with 3-trifluoroethylidene oxindoles: an approach for the synthesis of 3′-trifluoromethyl substituted 3,2′-pyrrolidinyl-bispirooxindoles |
| Authors of publication | Zhu, Wen-Run; Chen, Qing; Lin, Ning; Chen, Kai-Bin; Zhang, Zhen-Wei; Fang, Gang; Weng, Jiang; Lu, Gui |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 8 |
| Pages of publication | 1375 |
| a | 8.8119 ± 0.0001 Å |
| b | 10.4134 ± 0.0001 Å |
| c | 27.1396 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2490.38 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0329 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1554253.cif |
| 237067 | 2019-11-24 | cif/ Adding structures of 1554253 via cif-deposit CGI script. |
1554253.cif |
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Users of the data should acknowledge the original authors of the
structural data.