Information card for entry 1506440

Structure parameters

• Chemical name: (1E)-1β,10α-epoxy-6α,8β-diacetoxy-7βH-germacra-4-ene-14-al
• Formula: C19 H28 O6
• Calculated formula: C19 H28 O6
• SMILES: O1[C@@H]2CCC(=C[C@@H](OC(=O)C)[C@H]([C@H](OC(=O)C)C[C@@]12C=O)C(C)C)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: 9.039 ± 0.001 Å
• b: 14.621 ± 0.001 Å
• c: 14.866 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1964.7 ± 0.3 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: 0.0882
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No