Information card for entry 2212042

Structure parameters

• Common name: curcumin
• Chemical name: (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
• Formula: C21 H20 O6
• Calculated formula: C21 H20 O6
• SMILES: Oc1c(OC)cc(cc1)/C=C/C(=C/C(=O)/C=C/c1ccc(O)c(OC)c1)O
• Title of publication: Redetermination of curcumin: (1<i>E</i>,4<i>Z</i>,6<i>E</i>)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
• Authors of publication: Sahoo Prangya Parimita; Yadav Vivek Ramshankar; Sarasija Suresh; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o860 - o862
• a: 12.707 ± 0.003 Å
• b: 7.2186 ± 0.0014 Å
• c: 19.88 ± 0.004 Å
• α: 90°
• β: 95.348 ± 0.004°
• γ: 90°
• Cell volume: 1815.6 ± 0.7 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1441
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes