Information card for entry 1544724

Structure parameters

• Formula: C36 H50 O16
• Calculated formula: C36 H50 O16
• SMILES: O([C@@]1(C[C@]2([C@H]([C@H]1O)[C@H]1OC(=O)CC[C@@]1(OC(=O)C)[C@H](OC(=O)C(C)C)[C@H]([C@H](C(/C=C/[C@@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C(=O)C
• Title of publication: Euphorbia dendroides Latex as a Source of Jatrophane Esters: Isolation, Structural Analysis, Conformational Study, and Anti-CHIKV Activity.
• Authors of publication: Esposito, Mélissa; Nothias, Louis-Félix; Nedev, Hirsto; Gallard, Jean-François; Leyssen, Pieter; Retailleau, Pascal; Costa, Jean; Roussi, Fanny; Iorga, Bogdan I.; Paolini, Julien; Litaudon, Marc
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 11
• Pages of publication: 2873
• a: 18.3977 ± 0.0012 Å
• b: 16.9305 ± 0.0005 Å
• c: 12.7043 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3957.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No