Information card for entry 7114649

Structure parameters

• Formula: C14 H18 O4
• Calculated formula: C14 H18 O4
• SMILES: [C@]123CC=CC[C@]1(C[C@@](CC=CCC(=O)C2)(O3)O)O.[C@@]123CC=CC[C@@]1(C[C@](CC=CCC(=O)C2)(O3)O)O
• 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: 8.326 ± 0.003 Å
• b: 10.119 ± 0.003 Å
• c: 14.59 ± 0.004 Å
• α: 90.631 ± 0.013°
• β: 106.543 ± 0.016°
• γ: 91.53 ± 0.011°
• Cell volume: 1177.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No