Information card for entry 4026973

Structure parameters

• Chemical name: 3-(4-Bromophenyl)-6,7a-dimethyltetrahydro -3H,4H-3,6-epoxy[1,2]dioxolo[3,4-b]pyran
• Formula: C14 H15 Br O4
• Calculated formula: C14 H15 Br O4
• SMILES: Brc1ccc(cc1)[C@@]12O[C@]3(O[C@@](OO1)([C@@H]2CC3)C)C.Brc1ccc(cc1)[C@]12O[C@@]3(O[C@](OO1)([C@H]2CC3)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: 14.787 ± 0.005 Å
• b: 6.7567 ± 0.0016 Å
• c: 13.309 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1329.7 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No