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Information card for entry 4035572
Preview
| Coordinates | 4035572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 N2 O3 |
|---|---|
| Calculated formula | C22 H24 N2 O3 |
| SMILES | O=C1N([C@@]2(C(=C1)C)C(=O)C=CC=C2)[C@H](c1ccccc1)C(=O)NC(C)(C)C.O=C1N([C@]2(C(=C1)C)C(=O)C=CC=C2)[C@@H](c1ccccc1)C(=O)NC(C)(C)C |
| Title of publication | Gold-Catalyzed Post-Ugi Ipso-Cyclization with Switchable Diastereoselectivity. |
| Authors of publication | Nechaev, Anton A.; Van Hecke, Kristof; Zaman, Manzoor; Kashtanov, Stepan; Ungur, Liviu; Pereshivko, Olga P.; Peshkov, Vsevolod A.; Van der Eycken, Erik V. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 15 |
| Pages of publication | 8170 - 8182 |
| a | 15.6066 ± 0.0004 Å |
| b | 11.2438 ± 0.0002 Å |
| c | 22.0936 ± 0.0005 Å |
| α | 90° |
| β | 94.685 ± 0.002° |
| γ | 90° |
| Cell volume | 3863.98 ± 0.15 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.053 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4035572.cif |
| 227020 | 2019-11-11 | cif/ Adding structures of 4035572 via cif-deposit CGI script. |
4035572.cif |
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Users of the data should acknowledge the original authors of the
structural data.