Information card for entry 2005504

Structure parameters

• Common name: (E)-2-Acetylcinnamic Acid
• Chemical name: (E)-2-acetyl-3-phenylpropenoic acid
• Formula: C11 H10 O3
• Calculated formula: C11 H10 O3
• SMILES: O=C(C(\C(=O)O)=C/c1ccccc1)C
• Title of publication: (<i>E</i>)-2-Acetylcinnamic Acid: Hydrogen-Bonding Pattern of an α,β-Unsaturated β'-Keto Acid
• Authors of publication: Coté, M. L.; Thompson, H. W.; Lalancette, R. A.; Williams, IV, J. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2612 - 2614
• a: 12.846 ± 0.002 Å
• b: 13.608 ± 0.002 Å
• c: 11.146 ± 0.001 Å
• α: 90°
• β: 91.89 ± 0.01°
• γ: 90°
• Cell volume: 1947.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections: 0.1197
• Weighted residual factors for significantly intense reflections: 0.1081
• Goodness-of-fit parameter for all reflections: 0.858
• Goodness-of-fit parameter for significantly intense reflections: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No