Information card for entry 2010824

Structure parameters

• Common name: isoaurone
• Chemical name: (E)-6-Methoxy-3-(α-methoxybenzylidene)benzo[b]furan-2(3H)-one
• Formula: C17 H14 O4
• Calculated formula: C17 H14 O4
• SMILES: O1C(=O)/C(=C(OC)\c2ccccc2)c2ccc(OC)cc12
• Title of publication: (<i>E</i>)-6-Methoxy-3-(α-methoxybenzylidene)benzo[<i>b</i>]furan-2(3<i>H</i>)-one at 173K
• Authors of publication: Burke, Anthony J.; Schmalle, Helmut W.; Brady, Bernard A.; O'Sullivan, W. Ivo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 484 - 486
• a: 10.5235 ± 0.0008 Å
• b: 7.1136 ± 0.0003 Å
• c: 18.2587 ± 0.0013 Å
• α: 90°
• β: 100.632 ± 0.009°
• γ: 90°
• Cell volume: 1343.38 ± 0.16 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 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 significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes