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Information card for entry 7117727
Preview
| Coordinates | 7117727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H26 N2 O4 S |
|---|---|
| Calculated formula | C25 H26 N2 O4 S |
| SMILES | S(=O)(=O)(N1Cc2n(ccc2C(C1)(C(=C)OC(=O)C)c1ccccc1)C)c1ccc(cc1)C |
| Title of publication | A gold-catalyzed 1,2-acyloxy migration/intramolecular cyclopropanation/ring enlargement cascade: syntheses of medium-sized heterocycles |
| Authors of publication | Yin-Wei Sun; Xiang-Ying Tang; Min Shi |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 13937 |
| a | 12.5847 ± 0.0012 Å |
| b | 17.5982 ± 0.0016 Å |
| c | 20.1268 ± 0.0018 Å |
| α | 90° |
| β | 92.772 ± 0.002° |
| γ | 90° |
| Cell volume | 4452.2 ± 0.7 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.118 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117727.cif |
| 153832 | 2015-08-31 | cif/ Adding structures of 7117722, 7117723, 7117724, 7117725, 7117726, 7117727, 7117728 via cif-deposit CGI script. |
7117727.cif |
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Users of the data should acknowledge the original authors of the
structural data.