Information card for entry 4022719

Structure parameters

• Common name: 4-methylcarboxysydnoneN-oxide
• Formula: C5 H6 N2 O5
• Calculated formula: C5 H6 N2 O5
• SMILES: N1(N(OC(=O)C=1C(=O)OC)C)=O
• Title of publication: Methylation of Sydnone N-Oxides: Kinetic and Thermodynamic Control in the Alkylation Site of an Electron-Rich Heterocycle
• Authors of publication: D. Scott Bohle; Lindsey E. McQuade; Inna Perepichka; Lijuan Zhang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3625 - 3631
• a: 31.445 ± 0.01 Å
• b: 4.8418 ± 0.0016 Å
• c: 9.487 ± 0.003 Å
• α: 90°
• β: 98.57 ± 0.005°
• γ: 90°
• Cell volume: 1428.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No