Information card for entry 2238518

Structure parameters

• Chemical name: Ethyl (2<i>Z</i>)-3-oxo-2-(3,4,5-trimethoxybenzylidene)butanoate
• Formula: C16 H20 O6
• Calculated formula: C16 H20 O6
• SMILES: CCOC(=O)/C(=C\c1cc(OC)c(c(c1)OC)OC)C(=O)C
• Title of publication: Ethyl (2<i>Z</i>)-3-oxo-2-(3,4,5-trimethoxybenzylidene)butanoate
• Authors of publication: Zukerman-Schpector, Julio; Hino, Camila Lury; Moran, Paulo J. S.; de Paula, Bruno R. S.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1474
• a: 8.3432 ± 0.0004 Å
• b: 10.2446 ± 0.0005 Å
• c: 10.4543 ± 0.0005 Å
• α: 61.13 ± 0.005°
• β: 77.45 ± 0.004°
• γ: 82.534 ± 0.004°
• Cell volume: 763.48 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes