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Information card for entry 1547841
Preview
| Coordinates | 1547841.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H24 N2 O5 |
|---|---|
| Calculated formula | C23 H24 N2 O5 |
| SMILES | O(c1ccc(c2nc(c(n2c2ccc(cc2)C)C(=O)OCC)C(=O)OCC)cc1)C |
| Title of publication | Copper-Catalyzed Aerobic Oxidative [2 + 3] Cyclization/Aromatization Cascade Reaction: Atom-Economical Access to Tetrasubstituted 4,5-Biscarbonyl Imidazoles. |
| Authors of publication | Xie, Jialin; Huang, Yuanqiong; Song, Hongjian; Liu, Yuxiu; Wang, Qingmin |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 22 |
| Pages of publication | 6056 - 6059 |
| a | 10.0991 ± 0.0016 Å |
| b | 10.6816 ± 0.0013 Å |
| c | 11.0208 ± 0.0011 Å |
| α | 61.574 ± 0.008° |
| β | 78.04 ± 0.013° |
| γ | 87.766 ± 0.014° |
| Cell volume | 1020.4 ± 0.2 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133.15 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 | 0.0619 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1536 |
| Weighted residual factors for all reflections included in the refinement | 0.1608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547841.cif |
| 204884 | 2018-01-06 | cif/ Updating files of 1547841 Original log message: Adding full bibliography for 1547841.cif. |
1547841.cif |
| 202453 | 2017-11-01 | cif/ Adding structures of 1547841 via cif-deposit CGI script. |
1547841.cif |
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Users of the data should acknowledge the original authors of the
structural data.