Information card for entry 1515880

Structure parameters

• Formula: C12 H16 O5
• Calculated formula: C12 H16 O5
• SMILES: O1[C@](OO)(C[C@@](OO)(C1)C)Cc1ccccc1.O1[C@@](OO)(C[C@](OO)(C1)C)Cc1ccccc1
• 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: 6.3303 ± 0.0006 Å
• b: 10.0505 ± 0.001 Å
• c: 10.7006 ± 0.001 Å
• α: 112.38 ± 0.001°
• β: 96.09 ± 0.002°
• γ: 103.804 ± 0.002°
• Cell volume: 596.46 ± 0.1 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: 0.0565
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No