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Information card for entry 1554327
Preview
| Coordinates | 1554327.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H21 F2 N3 |
|---|---|
| Calculated formula | C26 H21 F2 N3 |
| SMILES | FC1(F)[C@@]2(N([C@H]3Nc4ccccc4[C@@]43CCN=C24)c2c1ccc(c2)C)c1ccccc1.FC1(F)[C@]2(N([C@@H]3Nc4ccccc4[C@]43CCN=C24)c2c1ccc(c2)C)c1ccccc1 |
| Title of publication | A Zn(OTf)2 catalyzed Ugi-type reaction of 3-(2-isocyanoethyl)indoles with indole-derived ketimines: rapid access to hexacyclic spiroindolines |
| Authors of publication | Liu, Yun-Lin; Mao, Xiang-Yu; Lin, Xiao-Tong; Chen, Guo-Shu |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 15 |
| Pages of publication | 2303 |
| a | 18.7671 ± 0.0001 Å |
| b | 18.7671 ± 0.0001 Å |
| c | 24.2076 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8526.01 ± 0.12 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0426 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.1 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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 |
|---|---|---|---|
| 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. |
1554327.cif |
| 237130 | 2019-11-24 | cif/ Adding structures of 1554325, 1554326, 1554327 via cif-deposit CGI script. |
1554327.cif |
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Users of the data should acknowledge the original authors of the
structural data.