Information card for entry 7112349

Structure parameters

• 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: Zhang, Qing-Wei; Zhang, Xiao-Bo; Li, Bao-Sheng; Xiang, Kai; Zhang, Fu-Min; Wang, Shao-Hua; Tu, Yong-Qiang
• 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 ų
• 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
• Duplicate of: 7108855
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No