Information card for entry 2208349

Structure parameters

• Chemical name: 4-ethoxycarbonyl-3-furoic acid
• Formula: C8 H8 O5
• Calculated formula: C8 H8 O5
• SMILES: c1(c(C(=O)O)coc1)C(=O)OCC
• Title of publication: 4-Ethoxycarbonyl-3-furoic acid
• Authors of publication: Parkin, Andrew; Adam, Martin; Harte, Suzanne M.; Kennedy, Jennifer L.; Wilson, Chick C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o987 - o989
• a: 7.0424 ± 0.0011 Å
• b: 7.4653 ± 0.0012 Å
• c: 9.0724 ± 0.0014 Å
• α: 111.236 ± 0.004°
• β: 93.207 ± 0.005°
• γ: 109.601 ± 0.004°
• Cell volume: 410.18 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.066
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9282
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes