Information card for entry 7221964

Structure parameters

• Common name: Icariin
• Formula: C37 H50 O16
• Calculated formula: C37 H50 O16
• SMILES: o1c(c(O[C@@H]2O[C@H]([C@H](O)[C@@H](O)[C@H]2O)C)c(=O)c2c(O)cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)c(c12)CC=C(C)C)c1ccc(OC)cc1.OCC(C)C
• 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: 9.8572 ± 0.0002 Å
• b: 23.1109 ± 0.0004 Å
• c: 31.842 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7253.9 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0796
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No