Information card for entry 1515874

Structure parameters

• Formula: C12 H16 O5
• Calculated formula: C12 H16 O5
• SMILES: O1O[C@](C[C@]1(OO)c1ccc(cc1)C)(CO)C.O1O[C@@](C[C@@]1(OO)c1ccc(cc1)C)(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: 12.7394 ± 0.001 Å
• b: 5.3825 ± 0.0004 Å
• c: 17.5551 ± 0.0013 Å
• α: 90°
• β: 95.114 ± 0.0012°
• γ: 90°
• Cell volume: 1198.96 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No