Information card for entry 2220537

Structure parameters

• Common name: 3,4-Methylenedioxyphenyl butyl ketone
• Chemical name: 1-(1,3-Benzodioxol-5-yl)pentan-1-one
• Formula: C12 H14 O3
• Calculated formula: C12 H14 O3
• SMILES: O=C(CCCC)c1ccc2OCOc2c1
• Title of publication: 1-(1,3-Benzodioxol-5-yl)pentan-1-one
• Authors of publication: Wang, Xiao-Ming; Cheng, Wei; Han, Yu-Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o176
• a: 6.794 ± 0.0014 Å
• b: 12.96 ± 0.003 Å
• c: 12.244 ± 0.002 Å
• α: 90°
• β: 93.46 ± 0.03°
• γ: 90°
• Cell volume: 1076.1 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1237
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes