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Information card for entry 7225836
Preview
| Coordinates | 7225836.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H26 O5 |
|---|---|
| Calculated formula | C34 H26 O5 |
| SMILES | C1(=C(C(C(=C(C)O1)C(=O)OCc1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1 |
| Title of publication | DABCO Catalyzed Unusual Formal [4+2] Cycloaddition of 3-acyl (or alkoxycarbonyl)-1,4-enediones with 2,3-butadienoates: An Effective Access to Construct Highly Functionalized Pyrans |
| Authors of publication | Meng, Xiang-Suo; Jiang, Shan; Xu, Xiaoyun; Wu, Qiangxian; Gu, Yucheng; SHI, De-Qing |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 10.1218 ± 0.0014 Å |
| b | 11.3596 ± 0.0016 Å |
| c | 12.4854 ± 0.0018 Å |
| α | 101.15 ± 0.002° |
| β | 109.815 ± 0.002° |
| γ | 92.281 ± 0.002° |
| Cell volume | 1316.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0765 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1532 |
| Weighted residual factors for all reflections included in the refinement | 0.1789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7225836.cif |
| 184263 | 2016-07-06 | cif/ Adding structures of 7225836 via cif-deposit CGI script. |
7225836.cif |
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Users of the data should acknowledge the original authors of the
structural data.