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Information card for entry 1554325
Preview
| Coordinates | 1554325.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H19 N3 O |
|---|---|
| Calculated formula | C25 H19 N3 O |
| SMILES | O=C1[C@]2(N([C@@H]3Nc4ccccc4[C@]43CCN=C24)c2c1cccc2)c1ccccc1.O=C1[C@@]2(N([C@H]3Nc4ccccc4[C@@]43CCN=C24)c2c1cccc2)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 | 8.2339 ± 0.0002 Å |
| b | 14.7918 ± 0.0004 Å |
| c | 17.1794 ± 0.0005 Å |
| α | 101.33 ± 0.002° |
| β | 95.203 ± 0.002° |
| γ | 106.126 ± 0.002° |
| Cell volume | 1947.28 ± 0.1 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
1554325.cif |
| 275434 | 2022-05-16 | cif/1 Fixing some Z values and formulae |
1554325.cif |
| 237130 | 2019-11-24 | cif/ Adding structures of 1554325, 1554326, 1554327 via cif-deposit CGI script. |
1554325.cif |
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Users of the data should acknowledge the original authors of the
structural data.