Information card for entry 2009125

Structure parameters

• Common name: 3-(2-methylphenyl)propan-1-oic acid
• Formula: C10 H12 O2
• Calculated formula: C10 H12 O2
• SMILES: OC(=O)CCc1ccccc1C
• Title of publication: 3-(2-Methylphenyl)propanoic acid
• Authors of publication: Gerkin, Roger E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1857 - 1859
• a: 5.318 ± 0.001 Å
• b: 23.1 ± 0.001 Å
• c: 7.619 ± 0.002 Å
• α: 90°
• β: 109.92 ± 0.01°
• γ: 90°
• Cell volume: 880 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.44
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No