Information card for entry 2218858

Structure parameters

• Chemical name: 2-Methyl-3-(3-methylphenyl)acrylic acid
• Formula: C11 H12 O2
• Calculated formula: C11 H12 O2
• SMILES: OC(=O)C(=C/c1cc(ccc1)C)/C
• Title of publication: 2-Methyl-3-(3-methylphenyl)acrylic acid
• Authors of publication: Muhammad, Niaz; Ali, Saqib; Tahir, M. Nawaz; Zia-ur-Rehman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1373
• a: 7.443 ± 0.0009 Å
• b: 13.4094 ± 0.0016 Å
• c: 10.2746 ± 0.0012 Å
• α: 90°
• β: 110.745 ± 0.004°
• γ: 90°
• Cell volume: 959 ± 0.2 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: 0.1689
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes