Information card for entry 1519824

Structure parameters

• Formula: C11 H8 O3
• Calculated formula: C11 H8 O3
• SMILES: c1(ccco1)c1cc(ccc1)C(=O)O
• Title of publication: 3-(2-Furyl)benzoic acid
• Authors of publication: Huth, Susanne L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 367
• a: 22.2448 ± 0.0016 Å
• b: 5.1191 ± 0.0002 Å
• c: 15.6074 ± 0.001 Å
• α: 90°
• β: 95.838 ± 0.003°
• γ: 90°
• Cell volume: 1768.05 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No