Information card for entry 2210907

Structure parameters

• Chemical name: 3-(5-Methylfuran-2-yl)propanoic acid
• Formula: C8 H10 O3
• Calculated formula: C8 H10 O3
• SMILES: o1c(ccc1C)CCC(=O)O
• Title of publication: 3-(5-Methylfuran-2-yl)propanoic acid
• Authors of publication: Frey, Wolfgang; Grundl, Li; Hashmi, A. Stephen K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5276 - o5277
• a: 5.1267 ± 0.0008 Å
• b: 8.7271 ± 0.0014 Å
• c: 9.962 ± 0.0016 Å
• α: 106.035 ± 0.013°
• β: 98.723 ± 0.013°
• γ: 104.061 ± 0.013°
• Cell volume: 403.93 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes