Information card for entry 1516596

Structure parameters

• Formula: C19 H26 O6
• Calculated formula: C19 H26 O6
• SMILES: OC[C@]12C[C@H]3O[C@]42C[C@]2(OC1=O)[C@H](O)CC[C@@H]([C@]2([C@@H](C4=C3C)O)C)C
• Title of publication: Eremophilane-Type Sesquiterpenoids with Diverse Skeletons from Ligularia sagitta.
• Authors of publication: Chen, Jian-Jun; Chen, Chao-Jun; Yao, Xiao-Jun; Jin, Xiao-Jie; Gao, Kun
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 1329 - 1335
• a: 9.1403 ± 0.0002 Å
• b: 12.3986 ± 0.0003 Å
• c: 15.0582 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1706.5 ± 0.07 ų
• Cell temperature: 292.11 ± 0.1 K
• Ambient diffraction temperature: 292.11 ± 0.1 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: 0.035
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No