Information card for entry 2205892

Structure parameters

• Chemical name: Ethyl (E)-4-(2-formylphenoxy)but-2-enoate
• Formula: C13 H14 O4
• Calculated formula: C13 H14 O4
• SMILES: C(=O)c1ccccc1OC/C=C/C(=O)OCC
• Title of publication: Ethyl (<i>E</i>)-4-(2-formylphenoxy)but-2-enoate
• Authors of publication: Williamson, Craig; Storey, John M. D.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1566 - o1568
• a: 10.6759 ± 0.0006 Å
• b: 6.9487 ± 0.0004 Å
• c: 16.4346 ± 0.0006 Å
• α: 90°
• β: 102.164 ± 0.003°
• γ: 90°
• Cell volume: 1191.81 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes