Information card for entry 2231352

Structure parameters

• Chemical name: (1<i>E</i>,4<i>Z</i>,6<i>E</i>)-5-Hydroxy-1,7-bis(2-methoxyphenyl)-1,4,6- heptatrien-3-one
• Formula: C21 H20 O4
• Calculated formula: C21 H20 O4
• SMILES: c1(ccccc1/C=C/C(=O)/C=C(/C=C/c1ccccc1OC)O)OC
• Title of publication: (1<i>E</i>,4<i>Z</i>,6<i>E</i>)-5-Hydroxy-1,7-bis(2-methoxyphenyl)-1,4,6-heptatrien-3-one
• Authors of publication: Zhao, Yiliang; Groundwater, Paul W.; Hibbs, David E.; Nguyen, Paul K.; Narlawar, Rajeshwar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1885
• a: 7.3234 ± 0.0011 Å
• b: 7.796 ± 0.0012 Å
• c: 16.897 ± 0.003 Å
• α: 96.819 ± 0.003°
• β: 95.641 ± 0.003°
• γ: 115.52 ± 0.002°
• Cell volume: 852.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes