Information card for entry 1505218

Structure parameters

• Formula: C15 H16 O5
• Calculated formula: C15 H16 O5
• SMILES: C1CC=C2[C@]3([C@H](C4=C(C(=O)O[C@]4(C[C@@H]13)O)C)OC2=O)C
• Title of publication: Eremophilane-type sesquiterpene derivatives from the roots of Ligularia lapathifolia.
• Authors of publication: Fei, Dong-Qing; Li, Shi-Gang; Liu, Chun-Mei; Wu, Gang; Gao, Kun
• Journal of publication: Journal of natural products
• Year of publication: 2007
• Journal volume: 70
• Journal issue: 2
• Pages of publication: 241 - 245
• a: 7.34 ± 0.002 Å
• b: 9.715 ± 0.003 Å
• c: 9.555 ± 0.003 Å
• α: 90°
• β: 99.39 ± 0.008°
• γ: 90°
• Cell volume: 672.2 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No