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Information card for entry 7108855
Preview
| Coordinates | 7108855.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H20 O5 |
|---|---|
| Calculated formula | C13 H20 O5 |
| SMILES | [C@@]12(CCC[C@]31[C@@H]([C@H](C(=O)OCC)O2)CCCO3)O.[C@]12(CCC[C@@]31[C@H]([C@@H](C(=O)OCC)O2)CCCO3)O |
| Title of publication | Catalytic intermolecular carbon electrophile induced semipinacol rearrangement |
| Authors of publication | Qing-Wei Zhang; Xiao-Bo Zhang; Bao-Sheng Li; Kai Xiang; Fu-Min Zhang; Shao-Hua Wang; Yong-Qiang Tu |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2013 |
| Journal volume | 49 |
| Journal issue | 16 |
| Pages of publication | 1648 - 1650 |
| a | 16.078 ± 0.017 Å |
| b | 7.506 ± 0.008 Å |
| c | 11.069 ± 0.012 Å |
| α | 90° |
| β | 104.368 ± 0.01° |
| γ | 90° |
| Cell volume | 1294 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0824 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1332 |
| Weighted residual factors for all reflections included in the refinement | 0.1533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.