Information card for entry 1544215

Structure parameters

• Common name: 6-Methyl-1-benzofuran-3-yl acetic acid
• Formula: C11 H10 O3
• Calculated formula: C11 H10 O3
• SMILES: C(=O)(Cc1c2ccc(cc2oc1)C)O
• Title of publication: 2-(6-Methyl-1-benzofuran-3-yl)acetic acid
• Authors of publication: Ramprasad, N.; Gowda, K. V. Arjuna; Gowda, Ramakrishna; Basanagouda, Mahantesha; Kantharaj, K. S.; Gowda, G. V. Jagadeesha
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 9
• Pages of publication: x161434
• a: 26.2392 ± 0.0008 Å
• b: 5.1197 ± 0.0001 Å
• c: 14.2546 ± 0.0004 Å
• α: 90°
• β: 103.826 ± 0.001°
• γ: 90°
• Cell volume: 1859.43 ± 0.09 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: 0.0518
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes