Information card for entry 2222132

Structure parameters

• Chemical name: Oxonium 2-carboxy-3-(2-furyl)acrylate
• Formula: C8 H8 O6
• Calculated formula: C8 H8 O6
• SMILES: c1(ccco1)/C=C(\C(=O)[O-])C(=O)O.[OH3+]
• Title of publication: Oxonium 2-carboxy-3-(2-furyl)acrylate
• Authors of publication: Liang, Wen-Xian; Wang, Gang; Qu, Zhi-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1310
• a: 13.664 ± 0.003 Å
• b: 8.7518 ± 0.0018 Å
• c: 7.4664 ± 0.0015 Å
• α: 90°
• β: 99.13 ± 0.03°
• γ: 90°
• Cell volume: 881.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.2084
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes