Information card for entry 2206945

Structure parameters

• Chemical name: (2E)-2-(3,5-Dimethoxyphenyl)-3-(4-ethoxy-3-iodophenyl)acrylic acid
• Formula: C19 H19 I O5
• Calculated formula: C19 H19 I O5
• SMILES: Ic1cc(/C=C(/C(=O)O)c2cc(OC)cc(OC)c2)ccc1OCC
• Title of publication: (2<i>E</i>)-2-(3,5-Dimethoxyphenyl)-3-(4-ethoxy-3-iodophenyl)acrylic acid
• Authors of publication: Chen, Kai; Adelstein, S. James; Kassis, Amin I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3517 - o3519
• a: 12.688 ± 0.002 Å
• b: 11.1649 ± 0.0019 Å
• c: 14.229 ± 0.002 Å
• α: 90°
• β: 112.861 ± 0.002°
• γ: 90°
• Cell volume: 1857.4 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes