Information card for entry 4026069

Structure parameters

• Common name: acceptor-substituted oxirane
• Formula: C12 H11 N O7
• Calculated formula: C12 H11 N O7
• SMILES: O1C(C1(C(=O)OC)C(=O)OC)c1ccc(N(=O)=O)cc1
• 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: 7.746 ± 0.0003 Å
• b: 8.08 ± 0.0002 Å
• c: 11.835 ± 0.0005 Å
• α: 86.198 ± 0.001°
• β: 74.105 ± 0.001°
• γ: 60.673 ± 0.001°
• Cell volume: 619.07 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections included in the refinement: 0.0422
• RFsqd: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9537
• Diffraction radiation wavelength: 0.56 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No