Information card for entry 2218866

Structure parameters

• Chemical name: 2-(4-Ethoxybenzylidene)butanoic acid
• Formula: C13 H16 O3
• Calculated formula: C13 H16 O3
• SMILES: OC(=O)/C(=C/c1ccc(OCC)cc1)CC
• Title of publication: 2-(4-Ethoxybenzylidene)butanoic acid
• Authors of publication: Muhammad, Niaz; Tahir, M. Nawaz; Zia-ur-Rehman; Ali, Saqib
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1458
• a: 10.3192 ± 0.0007 Å
• b: 22.0761 ± 0.0015 Å
• c: 5.2362 ± 0.0003 Å
• α: 90°
• β: 100.751 ± 0.004°
• γ: 90°
• Cell volume: 1171.91 ± 0.13 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: 0.1126
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes