Information card for entry 1553290

Structure parameters

• Formula: C15 H24 O2
• Calculated formula: C15 H24 O2
• SMILES: C1=C2[C@]([C@@H](CC1)C)(C[C@]1(CC2)[C@](CO)(C)O1)C
• 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: 5.6076 ± 0.0005 Å
• b: 7.3152 ± 0.0006 Å
• c: 32.2 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1320.9 ± 0.2 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: 0.0338
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No