Information card for entry 7221963

Structure parameters

• Common name: Icariin
• Formula: C36 H48 O16
• Calculated formula: C36 H47.5 O16
• SMILES: OC(C)C.O(C)c1ccc(C2Oc3c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C(=O)C=2O[C@@H]2O[C@H]([C@H](O)[C@@H](O)[C@H]2O)C)CC=C(C)C)cc1
• Title of publication: Versatile solid modifications of icariin: structure, properties and form transformation
• Authors of publication: Jia, Lina; Zhang, Qi; Wang, Jian-Rong; Mei, Xuefeng
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 39
• Pages of publication: 7500
• a: 9.849 ± 0.0004 Å
• b: 23.0547 ± 0.001 Å
• c: 31.6595 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7188.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1178
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No