Information card for entry 2229462

Structure parameters

• Chemical name: (<i>E</i>)-4-(1,3-Benzodioxol-5-yl)but-3-en-2-one
• Formula: C11 H10 O3
• Calculated formula: C11 H10 O3
• SMILES: O1c2c(OC1)cc(cc2)/C=C/C(=O)C
• Title of publication: (<i>E</i>)-4-(1,3-Benzodioxol-5-yl)but-3-en-2-one
• Authors of publication: Sarveswari, S.; Vijayakumar, V.; Mathew, Priya Susan; Mendoza-Meroño, Rafael; García-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o583
• a: 5.3469 ± 0.0003 Å
• b: 16.4849 ± 0.0008 Å
• c: 10.5475 ± 0.0006 Å
• α: 90°
• β: 99.183 ± 0.005°
• γ: 90°
• Cell volume: 917.77 ± 0.09 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: 0.0605
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes