Information card for entry 2218990

Structure parameters

• Chemical name: (<i>E</i>)-2-Methoxy-4-(3-oxobut-1-enyl)phenyl acetate
• Formula: C13 H14 O4
• Calculated formula: C13 H14 O4
• SMILES: COc1cc(/C=C/C(=O)C)ccc1OC(=O)C
• Title of publication: (<i>E</i>)-2-Methoxy-4-(3-oxobut-1-enyl)phenyl acetate
• Authors of publication: Zhang, Huoyun; Li, Shuqin; Shi, Xiaopeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1507
• a: 6.2534 ± 0.0005 Å
• b: 7.5797 ± 0.0005 Å
• c: 13.9718 ± 0.0008 Å
• α: 96.611 ± 0.002°
• β: 91.487 ± 0.002°
• γ: 110.599 ± 0.002°
• Cell volume: 614.21 ± 0.07 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.1009
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1966
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes