Information card for entry 2207917

Structure parameters

• Common name: 2-(4-methoxybenzylidene)-5-hydroxy-6,7-dimethoxytetral-1-one
• Chemical name: 5-Hydroxy-6,7-dimethoxy-2-[(E)-1-(4-methoxyphenyl)methylidene]-3,4-dihydro- 2H-napthalen-1-one 2-(4-methoxybenzylidene)-5-hydroxy-6,7-dimethoxytetral-1-one
• Formula: C20 H20 O5
• Calculated formula: C20 H20 O5
• SMILES: COc1ccc(cc1)/C=C1\CCc2c(C1=O)cc(c(c2O)OC)OC
• Title of publication: 5-Hydroxy-6,7-dimethoxy-2-[(<i>E</i>)-1-(4-methoxyphenyl)methylidene]-3,4-dihydro-2<i>H</i>-napthalen-1-one
• Authors of publication: Turner, Alan B.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o386 - o387
• a: 18.3264 ± 0.0005 Å
• b: 13.3022 ± 0.0005 Å
• c: 15.7673 ± 0.0006 Å
• α: 90°
• β: 119.132 ± 0.0016°
• γ: 90°
• Cell volume: 3357.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes