Information card for entry 1515879

Structure parameters

• Formula: C12 H18 O6
• Calculated formula: C12 H18 O6
• SMILES: O1O[C@@](C[C@@]1(OO)Cc1ccccc1)(CO)C.O.O1O[C@](C[C@]1(OO)Cc1ccccc1)(CO)C.O
• 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: 14.7841 ± 0.0009 Å
• b: 8.6141 ± 0.0005 Å
• c: 10.4165 ± 0.0006 Å
• α: 90°
• β: 108.515 ± 0.001°
• γ: 90°
• Cell volume: 1257.9 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No