Information card for entry 2220539

Structure parameters

• Chemical name: 1-(1,3-Benzodioxol-5-yl)butan-1-one
• Formula: C11 H12 O3
• Calculated formula: C11 H12 O3
• SMILES: O=C(CCC)c1cc2OCOc2cc1
• Title of publication: 1-(1,3-Benzodioxol-5-yl)butan-1-one
• Authors of publication: Cheng, Wei; Lv, Ran; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o179
• a: 11.944 ± 0.002 Å
• b: 11.143 ± 0.002 Å
• c: 7.46 ± 0.0015 Å
• α: 90°
• β: 100.69 ± 0.03°
• γ: 90°
• Cell volume: 975.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1073
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes