Information card for entry 1543625

Structure parameters

• Common name: 4,6-Dimethyl-benzofuran-3-yl-acetic acid
• Chemical name: 2-(4,6-Dimethyl-1-benzofuran-3-yl)acetic acid
• Formula: C12 H12 O3
• Calculated formula: C12 H12 O3
• SMILES: C(=O)(Cc1coc2c1c(cc(c2)C)C)O
• Title of publication: 2-(4,6-Dimethyl-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: 7
• Pages of publication: x161032
• a: 9.5048 ± 0.0004 Å
• b: 4.8237 ± 0.0002 Å
• c: 23.3395 ± 0.0011 Å
• α: 90°
• β: 100.829 ± 0.002°
• γ: 90°
• Cell volume: 1051.02 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes