Information card for entry 2014151

Structure parameters

• Common name: Bis(acetoxy)curcumin
• Chemical name: 4-[7-(4-Acetoxy-3-methoxyphenyl)-5-hydroxy-3-oxohepta-1,4,6-trienyl]-2- methoxyphenyl acetate
• Formula: C25 H24 O8
• Calculated formula: C25 H24 O8
• SMILES: O=C(Oc1c(OC)cc(cc1)/C=C/C(=CC(/C=C/c1cc(OC)c(OC(=O)C)cc1)=O)O)C
• Title of publication: Curcumin and derivatives
• Authors of publication: Mague, Joel T.; Alworth, William L.; Payton, Florastina L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o608 - o610
• a: 8.841 ± 0.002 Å
• b: 7.746 ± 0.001 Å
• c: 16.326 ± 0.003 Å
• α: 90°
• β: 98.092 ± 0.002°
• γ: 90°
• Cell volume: 1106.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1131
• 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