Information card for entry 2104350

Structure parameters

• Common name: trans-cinnamic acid
• Formula: C9 H8 O2
• Calculated formula: C9 H8 O2
• SMILES: OC(=O)/C=C/c1ccccc1
• Title of publication: <i>Trans</i>-cinnamic acid and coumarin-3-carboxylic acid: experimental charge-density studies to shed light on [2+2] cycloaddition reactions
• Authors of publication: Howard, Judith A. K.; Mahon, Mary F.; Raithby, Paul R.; Sparkes, Hazel A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: 230 - 237
• a: 5.5504 ± 0.0001 Å
• b: 17.5427 ± 0.0001 Å
• c: 7.7161 ± 0.0001 Å
• α: 90°
• β: 96.296 ± 0.001°
• γ: 90°
• Cell volume: 746.778 ± 0.017 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for all reflections included in the refinement: 0.014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.741
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes