Information card for entry 2102542

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: 8.7373 ± 0.0005 Å
• b: 11.0167 ± 0.0008 Å
• c: 17.295 ± 0.001 Å
• α: 91.187 ± 0.004°
• β: 92.775 ± 0.005°
• γ: 108.938 ± 0.004°
• Cell volume: 1571.62 ± 0.18 ų
• Cell temperature: 375 ± 2 K
• Ambient diffraction temperature: 375 ± 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: 0.1554
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes