Information card for entry 2102549

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: C33 H36 O9
• Calculated formula: C33 H36 O9
• SMILES: c1(c(cccc1)OCC)/C=C/C(=O)O.c1(c(cccc1)OCC)C1C(C(=O)O)C(c2c(cccc2)OCC)C1C(=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: 8.3099 ± 0.0012 Å
• b: 11.0026 ± 0.0016 Å
• c: 17.471 ± 0.003 Å
• α: 99.768 ± 0.003°
• β: 91.912 ± 0.003°
• γ: 110.392 ± 0.003°
• Cell volume: 1468.2 ± 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: 0.0878
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No