Information card for entry 2209906

Structure parameters

• Common name: (3β,5α,6β,7β,14β)-Eudesmen-3,5,6,11-tetrol
• Chemical name: (3S,5S,6R,7R,10S)-7-(2-hydroxy-2-propyl)-10-methyl-4- methyleneperhydronaphthalene-3,5,6-triol
• Formula: C16 H30 O5
• Calculated formula: C16 H30 O5
• SMILES: O[C@H]1CC[C@]2([C@](O)(C1=C)[C@H](O)[C@@H](CC2)C(O)(C)C)C.OC
• Title of publication: (3β,5α,6β,7β,14β)-Eudesmen-3,5,6,11-tetrol methanol solvate: a new sesquiterpenoid from <i>Chrysanthemum indicum</i> L.
• Authors of publication: Xiao-Lan Wang; Shu-Lin Peng; Jian Liang; Kai-Bei Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3570 - o3571
• a: 9.9315 ± 0.0008 Å
• b: 9.9315 ± 0.0008 Å
• c: 29.113 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2486.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes