Information card for entry 2216373

Structure parameters

• Chemical name: 1,3-Benzodioxol-2-one
• Formula: C7 H4 O3
• Calculated formula: C7 H4 O3
• SMILES: O=C1Oc2c(O1)cccc2
• Title of publication: 1,3-Benzodioxol-2-one
• Authors of publication: Betz, Richard; Klüfers, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4713 - o4713
• a: 10.224 ± 0.003 Å
• b: 8.9132 ± 0.0014 Å
• c: 6.9636 ± 0.0014 Å
• α: 90°
• β: 116.053 ± 0.016°
• γ: 90°
• Cell volume: 570.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes