Information card for entry 2233839

Structure parameters

• Chemical name: (<i>E</i>)-1-(1,3-Benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one
• Formula: C14 H16 O3
• Calculated formula: C14 H16 O3
• SMILES: O=C(C(C)(C)C)/C=C/c1ccc2c(c1)OCO2
• Title of publication: (<i>E</i>)-1-(1,3-Benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Attia, Mohamed I.; El-Behairy, Mohammed F.; Al-Deeb, Omar A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o634
• a: 6.5305 ± 0.0001 Å
• b: 6.6798 ± 0.0001 Å
• c: 13.7264 ± 0.0002 Å
• α: 90°
• β: 96.676 ± 0.001°
• γ: 90°
• Cell volume: 594.719 ± 0.015 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes