Information card for entry 1542502

Structure parameters

• Common name: (5-Methyl-benzofuran-3-yl)-acetic acid
• Chemical name: 2-(5-Methyl-1-benzofuran-3-yl)acetic acid
• Formula: C11 H10 O3
• Calculated formula: C11 H10 O3
• SMILES: c1(cc2c(cc1)occ2CC(=O)O)C
• Title of publication: 2-(5-Methyl-1-benzofuran-3-yl)acetic acid
• Authors of publication: Ramprasad, N.; Gowda, Ramakrishna; Gowda, K. V. Arjuna; Basanagouda, Mahantesha
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 2
• Pages of publication: x160170
• a: 12.209 ± 0.0005 Å
• b: 20.3796 ± 0.0014 Å
• c: 7.4335 ± 0.0009 Å
• α: 90°
• β: 95.98 ± 0.004°
• γ: 90°
• Cell volume: 1839.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0828
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes