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Information card for entry 4130732
Preview
| Coordinates | 4130732.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (3aR,7aS)-3a-(3,4-Dimethoxyphenyl)hexahydrobenzofuran-2,4-dione |
|---|---|
| Formula | C16 H18 O5 |
| Calculated formula | C16 H18 O5 |
| SMILES | O1C(=O)C[C@@]2(C(=O)CCC[C@H]12)c1cc(OC)c(OC)cc1 |
| 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 | 6.6302 ± 0.0002 Å |
| b | 7.9041 ± 0.0002 Å |
| c | 26.5947 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1393.72 ± 0.07 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 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 | 0.0284 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0721 |
| Weighted residual factors for all reflections included in the refinement | 0.0725 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation probe | x-ray |
| 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. |
4130732.cif |
| 241112 | 2019-11-25 | cif/ Adding structures of 4130732 via cif-deposit CGI script. |
4130732.cif |
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Users of the data should acknowledge the original authors of the
structural data.