Information card for entry 2102548

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.CCOc1ccccc1/C=C/C(=O)O.c1(c(cccc1)OCC)[C@@H]1[C@@H](C(=O)O)[C@@H](c2c(cccc2)OCC)[C@@H]1C(=O)O.CCOc1ccccc1/C=C/C(=O)O.c1(c(cccc1)OCC)[C@@H]1[C@@H](C(=O)O)[C@@H](c2c(cccc2)OCC)[C@@H]1C(=O)O.CCOc1ccccc1/C=C/C(=O)O.c1(c(cccc1)OCC)[C@@H]1[C@@H](C(=O)O)[C@@H](c2c(cccc2)OCC)[C@@H]1C(=O)O
• Title of publication: Photodimerization of the α'-polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid in the solid state. I. Monitoring the reaction at 293K
• Authors of publication: Fernandes, Manuel A.; Levendis, D. C.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: 315 - 324
• a: 8.3863 ± 0.0013 Å
• b: 10.9711 ± 0.0018 Å
• c: 17.427 ± 0.003 Å
• α: 98.323 ± 0.003°
• β: 91.809 ± 0.003°
• γ: 111.336 ± 0.003°
• Cell volume: 1471.6 ± 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: 0.1169
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No