Information card for entry 2234222

Structure parameters

• Chemical name: (2<i>E</i>)-2-[(2<i>H</i>-1,3-Benzodioxol-5-yl)methylidene]-2,3-dihydro- 1<i>H</i>-inden-1-one
• Formula: C17 H12 O3
• Calculated formula: C17 H12 O3
• SMILES: O=C1c2ccccc2C/C1=C\c1ccc2OCOc2c1
• Title of publication: (2<i>E</i>)-2-[(2<i>H</i>-1,3-Benzodioxol-5-yl)methylidene]-2,3-dihydro-1<i>H</i>-inden-1-one
• Authors of publication: Asiri, Abdullah M.; Faidallah, Hassan M.; Al-Nemari, Khulud F.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1015
• a: 12.6102 ± 0.0012 Å
• b: 7.3497 ± 0.001 Å
• c: 26.569 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2462.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes