Information card for entry 1515873

Structure parameters

• Formula: C15 H18 O4
• Calculated formula: C15 H18 O4
• SMILES: O1O[C@@]2(C[C@]1(CC(=O)OC2)CCc1ccccc1)C.O1O[C@]2(C[C@@]1(CC(=O)OC2)CCc1ccccc1)C
• Title of publication: Synthesis and Reactivity of 1,2-Dioxolanes from β,γ-Epoxy Ketones.
• Authors of publication: Kandur, Wynne V.; Richert, Kathleen J.; Rieder, Curtis J.; Thomas, Andrew M.; Hu, Chunhua; Ziller, Joseph W.; Woerpel, K. A.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 2650 - 2653
• a: 10.8837 ± 0.001 Å
• b: 9.9484 ± 0.001 Å
• c: 24.339 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2635.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No