Information card for entry 2218912

Structure parameters

• Common name: Arctigenin
• Chemical name: (3R-trans)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy- 3-methoxyphenyl)methyl]-4,5-dihydrofuran-2(3H)-one
• Formula: C21 H24 O6
• Calculated formula: C21 H24 O6
• SMILES: O(c1ccc(cc1OC)C[C@H]1COC(=O)[C@@H]1Cc1ccc(O)c(OC)c1)C
• Title of publication: Arctigenin: a lignan from <i>Arctium lappa</i>
• Authors of publication: Gao, Haiyan; Li, Guanglei; Zhang, Junhe; Zeng, Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1538
• a: 9.4845 ± 0.0019 Å
• b: 10.065 ± 0.002 Å
• c: 19.915 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1901.1 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes