Information card for entry 2102541

Structure parameters

• Common name: ortho-ethoxy-trans-cinnamic acid
• Chemical name: (E)-3-(2-Ethoxyphenyl)propenoic acid
• Formula: C11 H12 O3
• Calculated formula: C11 H12 O3
• SMILES: c1(c(cccc1)OCC)/C=C/C(=O)O
• Title of publication: A new polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid: single-to-single-crystal phase transformation and mechanism
• Authors of publication: Fernandes, Manuel A.; Levendis, Demetrius C.; Schoening, F. R. Ludwig
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: 300 - 314
• a: 8.7336 ± 0.0004 Å
• b: 10.959 ± 0.0007 Å
• c: 17.2709 ± 0.001 Å
• α: 91.232 ± 0.004°
• β: 92.703 ± 0.004°
• γ: 109.472 ± 0.004°
• Cell volume: 1555.53 ± 0.16 ų
• Cell temperature: 345 ± 2 K
• Ambient diffraction temperature: 345 ± 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: 0.1022
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes