Information card for entry 2102544

Structure parameters

• Common name: ortho-ethoxy-trans-cinnamic acid and 2,2'-diethoxy alpha-truxillic acid
• Chemical name: (E)-3-(2-Ethoxyphenyl)propenoic acid and trans-2,4-bis(2-ethoxyphenyl)-trans-1,3-cyclobutane-dicarboxylic acid
• Formula: C11 H12 O3
• Calculated formula: C11 H12 O3
• SMILES: CCOc1ccccc1/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: 8.6452 ± 0.0013 Å
• b: 10.8577 ± 0.0017 Å
• c: 17.262 ± 0.003 Å
• α: 92.47 ± 0.003°
• β: 92.102 ± 0.003°
• γ: 112.563 ± 0.003°
• Cell volume: 1492.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1075
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes