Information card for entry 1506439

Structure parameters

• Chemical name: methyl (1E,4E)-6α,8β-diacetoxy-7βH-germacra-1(10),4-dien-14-oate
• Formula: C20 H30 O6
• Calculated formula: C20 H30 O6
• SMILES: O([C@@H]1C=C(CCC=C(C[C@@H](OC(=O)C)[C@@H]1C(C)C)C(=O)OC)C)C(=O)C
• Title of publication: Sesquiterpenoids from Pulicaria canariensis and their cytotoxic activities.
• Authors of publication: Triana, Jorge; López, Mariana; Pérez, Francisco J; González-Platas, Javier; Quintana, José; Estévez, Francisco; León, Francisco; Bermejo, Jaime
• Journal of publication: Journal of natural products
• Year of publication: 2005
• Journal volume: 68
• Journal issue: 4
• Pages of publication: 523 - 531
• a: 9.5032 ± 0.0002 Å
• b: 11.2533 ± 0.0003 Å
• c: 19.2625 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2059.98 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0765
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No