Information card for entry 7213471

Structure parameters

• Formula: C17 H18 O2
• Calculated formula: C17 H18 O2
• SMILES: CC[C@@H]([C@H](c1ccccc1)C(=O)c1ccccc1)O
• Title of publication: The semi-pinacol rearrangement of homochiral epoxyalcohols catalysed by rare earth triflates
• Authors of publication: Bickley, Jamie F.; Hauer, Bernhardt; Pena, Paula C. A.; Roberts, Stanley M.; Skidmore, John
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 1253
• a: 5.6084 ± 0.0007 Å
• b: 13.3595 ± 0.0017 Å
• c: 19.118 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1432.4 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 0.772
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No