Information card for entry 1515878

Structure parameters

• Formula: C11 H14 O5
• Calculated formula: C11 H14 O5
• SMILES: O1O[C@](C[C@]1(OO)c1ccccc1)(CO)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: 5.3299 ± 0.0002 Å
• b: 7.8346 ± 0.0004 Å
• c: 26.1897 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1093.62 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0285
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No