Information card for entry 4026972

Structure parameters

• Chemical name: 3,3a,6,7a-Tetramethyltetrahydro-3H,4H-3,6-epoxy[1,2]dioxolo[3,4-b]pyran
• Formula: C10 H16 O4
• Calculated formula: C10 H16 O4
• SMILES: O1O[C@]2(OC3(O[C@@]1(C2(CC3)C)C)C)C
• Title of publication: Selective Synthesis of Cyclic Peroxides from Triketones and H2O2
• Authors of publication: Alexander O. Terent'ev; Ivan A. Yaremenko; Vladimir V. Chernyshev; Valery M. Dembitsky; Gennady I. Nikishin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1833 - 1842
• a: 10.477 ± 0.002 Å
• b: 15.019 ± 0.0018 Å
• c: 13.2317 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2082.1 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No