Information card for entry 2234195

Structure parameters

• Chemical name: (<i>E</i>)-4-(4-Methoxyphenyl)but-3-en-2-one
• Formula: C11 H12 O2
• Calculated formula: C11 H12 O2
• SMILES: CC(=O)/C=C/c1ccc(OC)cc1
• Title of publication: (<i>E</i>)-4-(4-Methoxyphenyl)but-3-en-2-one
• Authors of publication: Sambyal, Ambika; Kour, Manpreet; Anthal, Sumati; Bamzai, R. K.; Kant, Rajni; Gupta, Vivek K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1183
• a: 10.1623 ± 0.0019 Å
• b: 13.292 ± 0.003 Å
• c: 6.6488 ± 0.0013 Å
• α: 90°
• β: 98.486 ± 0.003°
• γ: 90°
• Cell volume: 888.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes