Information card for entry 4022718

Structure parameters

• Chemical name: 4-methylcarboxy2-methyl-3-sydnone N-oxide
• Formula: C5 H6 N2 O5
• Calculated formula: C5 H6 N2 O5
• SMILES: N1(=NOC(=O)C=1C(=O)OC)OC
• 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: 5.0184 ± 0.0007 Å
• b: 7.3717 ± 0.001 Å
• c: 18.44 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 682.18 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No