Information card for entry 1544722

Structure parameters

• Formula: C37 H48 O12
• Calculated formula: C37 H48 O12
• SMILES: C1[C@@H]([C@H](OC(=O)C)[C@@H]2[C@@H](OC(=O)C(C)C)C(=C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C(/C=C/[C@@H](C(=O)[C@@]12O)C)(C)C)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: 11.1727 ± 0.0002 Å
• b: 25.9159 ± 0.0005 Å
• c: 12.5581 ± 0.0008 Å
• α: 90°
• β: 91.097 ± 0.006°
• γ: 90°
• Cell volume: 3635.5 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No