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Information card for entry 4128313
Preview
| Coordinates | 4128313.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H28 O2 |
|---|---|
| Calculated formula | C20 H28 O2 |
| SMILES | O1[C@]23C4=CC(=O)[C@H]1C[C@H]2[C@@H](C(C)C)CCC(=C)[C@@H]4CC[C@H]3C |
| Title of publication | Asymmetric Total Synthesis of (-)-Vinigrol. |
| Authors of publication | Min, Long; Lin, Xiaohong; Li, Chuang-Chuang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 40 |
| Pages of publication | 15773 - 15778 |
| a | 9.1575 ± 0.0004 Å |
| b | 9.248 ± 0.0004 Å |
| c | 19.2789 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1632.7 ± 0.12 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.0302 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0741 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| 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 |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4128313.cif |
| 221436 | 2019-11-03 | cif/ Adding structures of 4128313 via cif-deposit CGI script. |
4128313.cif |
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Users of the data should acknowledge the original authors of the
structural data.