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Information card for entry 4130734
Preview
| Coordinates | 4130734.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (3aS,7aS)-3a-Benzyl-6,6-dimethylhexahydrobenzofuran-2,4-dione |
|---|---|
| Formula | C17 H20 O3 |
| Calculated formula | C17 H20 O3 |
| SMILES | O1C(=O)C[C@@]2(C(=O)CC(C[C@H]12)(C)C)Cc1ccccc1 |
| Title of publication | Diastereodivergent Construction of Bicyclic γ-Lactones via Enantioselective Ketone Hydroacylation. |
| Authors of publication | Wu, Xuesong; Chen, Zhiwei; Bai, Yu-Bin; Dong, Vy M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 37 |
| Pages of publication | 12013 - 12016 |
| a | 5.8192 ± 0.0001 Å |
| b | 8.5684 ± 0.0002 Å |
| c | 29.2539 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1458.64 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0337 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0837 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130734.cif |
| 241114 | 2019-11-25 | cif/ Adding structures of 4130734 via cif-deposit CGI script. |
4130734.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.