Information card for entry 2219075

Structure parameters

• Chemical name: 2-(4-Isopropylbenzylidene)propanoic acid
• Formula: C13 H16 O2
• Calculated formula: C13 H16 O2
• SMILES: OC(=O)/C(=C/c1ccc(cc1)C(C)C)C
• Title of publication: 2-(4-Isopropylbenzylidene)propanoic acid
• Authors of publication: Muhammad, Niaz; Tahir, M. Nawaz; Ali, Saqib; Zia-ur-Rehman; Kashmiri, Muhammad Akram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1456
• a: 9.8406 ± 0.0004 Å
• b: 10.5739 ± 0.0004 Å
• c: 11.9142 ± 0.0005 Å
• α: 96.33 ± 0.002°
• β: 98.486 ± 0.003°
• γ: 104.497 ± 0.002°
• Cell volume: 1172.99 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKαradiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes