Information card for entry 1506441

Structure parameters

• Chemical name: 1β,10α,4α,Diepoxy-6α,8β-diacetoxy-7βH-germacra-14-al
• Formula: C19 H28 O7
• Calculated formula: C19 H28 O7
• SMILES: O1[C@@H]2CC[C@]3(O[C@@H]3[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: 9.698 ± 0.001 Å
• b: 13.617 ± 0.001 Å
• c: 14.946 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1973.7 ± 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: 0.0745
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No