Information card for entry 7221966

Structure parameters

• Common name: Icariin
• Formula: C35.5 H46 O15.5
• Calculated formula: C35.5 H45 O15.5
• SMILES: OC[C@H]1O[C@@H](Oc2c(c3oc(c(O[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C)c(=O)c3c(O)c2)c2ccc(OC)cc2)CC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O.OC(C)(C)CC
• 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: 9.8881 ± 0.0013 Å
• b: 22.984 ± 0.003 Å
• c: 31.311 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7116 ± 1.6 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: 0.1265
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No