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Information card for entry 4127797
Preview
| Coordinates | 4127797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H30 O2 |
|---|---|
| Calculated formula | C15 H30 O2 |
| SMILES | O[C@H]1[C@H](CC[C@@H](C[C@@H](O)[C@H](CC1)C)C(C)C)C |
| Title of publication | Scalable Total Synthesis of (-)-Vinigrol. |
| Authors of publication | Yu, Xuerong; Xiao, Lianghong; Wang, Zechun; Luo, Tuoping |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 8 |
| Pages of publication | 3440 - 3443 |
| a | 28.5768 ± 0.0002 Å |
| b | 28.5768 ± 0.0002 Å |
| c | 9.68441 ± 0.00009 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6849.06 ± 0.09 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 173 |
| Hermann-Mauguin space group symbol | P 63 |
| Hall space group symbol | P 6c |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 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. |
4127797.cif |
| 255262 | 2020-08-12 | cif/4 Fixing Z values and formulae |
4127797.cif |
| 220968 | 2019-11-02 | cif/ Adding structures of 4127797 via cif-deposit CGI script. |
4127797.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.