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Information card for entry 1554326
Preview
| Coordinates | 1554326.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H16 F3 N3 O2 |
|---|---|
| Calculated formula | C25 H16 F3 N3 O2 |
| SMILES | FC1(F)c2c(N3C(=O)[C@]4(C(=NCC4)[C@]13c1ccc(F)cc1)c1ccccc1N=O)cccc2.FC1(F)c2c(N3C(=O)[C@@]4(C(=NCC4)[C@@]13c1ccc(F)cc1)c1ccccc1N=O)cccc2 |
| 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 | 19.5242 ± 0.0003 Å |
| b | 8.4475 ± 0.0001 Å |
| c | 25.582 ± 0.0004 Å |
| α | 90° |
| β | 107.178 ± 0.002° |
| γ | 90° |
| Cell volume | 4031.04 ± 0.11 Å3 |
| Cell temperature | 100 ± 10 K |
| Ambient diffraction temperature | 100 ± 10 K |
| Number of distinct elements | 5 |
| 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 | 0.0536 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.141 |
| Weighted residual factors for all reflections included in the refinement | 0.1456 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
1554326.cif |
| 237130 | 2019-11-24 | cif/ Adding structures of 1554325, 1554326, 1554327 via cif-deposit CGI script. |
1554326.cif |
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Users of the data should acknowledge the original authors of the
structural data.