Information card for entry 1505229

Structure parameters

• Formula: C20 H26 O5
• Calculated formula: C20 H26 O5
• SMILES: O1[C@@H]2CC[C@@H]([C@]3([C@H](OC(=O)C(=C\C)/CO)c4c(occ4C)C[C@@]123)C)C
• Title of publication: Eremophilane sesquiterpenes from Ligularia macrophylla.
• Authors of publication: Wang, Qi; Mu, Qing; Shibano, Makio; Morris-Natschke, Susan L; Lee, Kuo-Hsiung; Chen, Dao-Feng
• Journal of publication: Journal of natural products
• Year of publication: 2007
• Journal volume: 70
• Journal issue: 8
• Pages of publication: 1259 - 1262
• a: 7.687 ± 0.002 Å
• b: 14.383 ± 0.004 Å
• c: 16.341 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1806.7 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0429
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No