Information card for entry 2014134

Structure parameters

• Common name: Tetrahydrocurcumin
• Chemical name: 1,7-Bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione
• Formula: C21 H24 O6
• Calculated formula: C21 H24 O6
• SMILES: O=C(CCc1cc(OC)c(O)cc1)C=C(O)CCc1cc(OC)c(O)cc1
• Title of publication: Hydrogen-bonding and C—H···π interactions in 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione (tetrahydrocurcumin)
• Authors of publication: Girija, C. R.; Begum, Noor Shahina; Syed, Akheel Ahmed; Thiruvenkatam, Vijay
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o611 - o613
• a: 7.981 ± 0.003 Å
• b: 11.388 ± 0.003 Å
• c: 12.497 ± 0.003 Å
• α: 117.065 ± 0.003°
• β: 100.394 ± 0.01°
• γ: 94.856 ± 0.003°
• Cell volume: 976.6 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No