Information card for entry 2208364

Structure parameters

• Chemical name: (E)-4-(4-hydroxy-3-methoxyphenyl) but-3-en-2-one
• Formula: C11 H12 O3
• Calculated formula: C11 H12 O3
• SMILES: Oc1c(OC)cc(/C=C/C(=O)C)cc1
• Title of publication: (<i>E</i>)-4-(4-Hydroxy-3-methoxyphenyl)but-3-en-2-one
• Authors of publication: Wang, Shi-Fan; Zhou, Li-Jun; Yang, Xian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o871 - o872
• a: 9.602 ± 0.005 Å
• b: 7.78 ± 0.004 Å
• c: 13.478 ± 0.007 Å
• α: 90°
• β: 97.466 ± 0.008°
• γ: 90°
• Cell volume: 998.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes