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Information card for entry 4035570
Preview
| Coordinates | 4035570.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H28 N2 O3 |
|---|---|
| Calculated formula | C24 H28 N2 O3 |
| SMILES | O1c2c(N(C(=O)C=C1CCC)C(c1ccccc1)C(=O)NC(C)(C)C)cccc2 |
| 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 | 9.4719 ± 0.0004 Å |
| b | 24.5538 ± 0.001 Å |
| c | 9.7594 ± 0.0005 Å |
| α | 90° |
| β | 113.578 ± 0.006° |
| γ | 90° |
| Cell volume | 2080.27 ± 0.19 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.0439 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
4035570.cif |
| 227018 | 2019-11-11 | cif/ Adding structures of 4035570 via cif-deposit CGI script. |
4035570.cif |
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Users of the data should acknowledge the original authors of the
structural data.