Information card for entry 4026068

Structure parameters

• Common name: methyloxycarbonyl epoxide
• Formula: C6 H8 O5
• Calculated formula: C6 H8 O5
• SMILES: O1[C@@H]([C@H]1C(=O)OC)C(=O)OC
• Title of publication: Effect of Electron-Withdrawing Substituents on the Epoxide Ring: An Experimental and Theoretical Electron Density Analysis of a Series of Epoxide Derivatives
• Authors of publication: Simon Grabowsky; Tanja Schirmeister; Carsten Paulmann; Thomas Pfeuffer; Peter Luger
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1305 - 1318
• a: 21.304 ± 0.004 Å
• b: 4.046 ± 0.001 Å
• c: 17.685 ± 0.004 Å
• α: 90°
• β: 107.05 ± 0.03°
• γ: 90°
• Cell volume: 1457.4 ± 0.6 ų
• Cell temperature: 20 K
• Ambient diffraction temperature: 20 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections included in the refinement: 0.0359
• RFsqd: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71068 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No