Information card for entry 4024503

Structure parameters

• Chemical name: 1,4-Dimethyl-7-(3-methylbenzyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane
• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: C12(OOC(OO1)(C2Cc1cc(ccc1)C)C)C
• Title of publication: Facile and Selective Procedure for the Synthesis of Bridged 1,2,4,5-Tetraoxanes; Strong Acids As Cosolvents and Catalysts for Addition of Hydrogen Peroxide to β-Diketones
• Authors of publication: Alexander O. Terent'ev; Dmitry A. Borisov; Vladimir V. Chernyshev; Gennady I. Nikishin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3335 - 3340
• a: 10.6396 ± 0.0008 Å
• b: 10.8859 ± 0.0011 Å
• c: 11.1091 ± 0.0012 Å
• α: 90°
• β: 107.53 ± 0.008°
• γ: 90°
• Cell volume: 1226.9 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1124
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No