Information card for entry 7114648

Structure parameters

• Formula: C14 H22 O6
• Calculated formula: C14 H22 O6
• SMILES: [C@H]1([C@@]2(CC=CC[C@@]2([C@H]2[C@@H](COC(C)(C)O2)O1)O)O)OC
• Title of publication: Ring expansion of cyclic 1,2-diols to form medium sized rings via ruthenium catalyzed transfer hydrogenative [4+2] cycloaddition
• Authors of publication: Zachary A. Kasun; Laina M. Geary; Michael J. Krische
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7545
• a: 9.8616 ± 0.0009 Å
• b: 8.0284 ± 0.0008 Å
• c: 9.9965 ± 0.0008 Å
• α: 90°
• β: 118.639 ± 0.005°
• γ: 90°
• Cell volume: 694.62 ± 0.11 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No