Information card for entry 2224643

Structure parameters

• Chemical name: 2-Mesitylacetic acid
• Formula: C11 H14 O2
• Calculated formula: C11 H14 O2
• SMILES: O=C(O)Cc1c(cc(cc1C)C)C
• Title of publication: 2-Mesitylacetic acid
• Authors of publication: Li, Jiang-Sheng; He, Qi-Xi; Li, Peng-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o39
• a: 8.2312 ± 0.0016 Å
• b: 15.366 ± 0.003 Å
• c: 7.5708 ± 0.0015 Å
• α: 90°
• β: 92.74 ± 0.03°
• γ: 90°
• Cell volume: 956.5 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes