Information card for entry 4024504

Structure parameters

• Chemical name: 3-(1,4-Dimethyl-2,3,5,6-tetraoxabicyclo[2.2.1]hept-7-yl)propanenitrile
• Formula: C8 H11 N O4
• Calculated formula: C8 H11 N O4
• SMILES: O1OC2(C)OOC1(C)C2CCC#N
• 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: 5.5187 ± 0.001 Å
• b: 9.6577 ± 0.0015 Å
• c: 17.276 ± 0.003 Å
• α: 90°
• β: 94.944 ± 0.013°
• γ: 90°
• Cell volume: 917.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No