Information card for entry 1553289

Structure parameters

• Formula: C15 H27 O2.5
• Calculated formula: C15 H27 O2.5
• SMILES: C1(C[C@@H]2CC[C@]3([C@H]2[C@@](CC[C@@H]3O)(C)O1)C)(C)C.O
• Title of publication: Vetiverianines A, B, and C: Sesquiterpenoids from Vetiveria zizanioides Roots.
• Authors of publication: Matsuo, Yukiko; Maeda, Saori; Ohba, Chika; Fukaya, Haruhiko; Mimaki, Yoshihiro
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 2175 - 2180
• a: 6.242 ± 0.0006 Å
• b: 16.329 ± 0.0015 Å
• c: 28.076 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2861.7 ± 0.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0425
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No