Information card for entry 2238723

Structure parameters

• Common name: 4-Acetyl-3-[2-(ethoxycarbonyl)phenyl]sydnone
• Chemical name: 4-Acetyl-3-[2-(ethoxycarbonyl)phenyl]-1,2,3-oxadiazol-3-ylium-5-olate
• Formula: C13 H12 N2 O5
• Calculated formula: C13 H12 N2 O5
• SMILES: O=C(C1=N(=NOC1=O)c1ccccc1C(=O)OCC)C
• Title of publication: 4-Acetyl-3-[2-(ethoxycarbonyl)phenyl]sydnone
• Authors of publication: Grossie, David; Harrison, Leanna; Turnbull, Kenneth
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1662
• a: 11.353 ± 0.003 Å
• b: 8.093 ± 0.002 Å
• c: 14.607 ± 0.004 Å
• α: 90°
• β: 112.582 ± 0.004°
• γ: 90°
• Cell volume: 1239.2 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0731
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections: 0.1213
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9597
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No