Information card for entry 1553312

Structure parameters

• Formula: C35 H44 O12
• Calculated formula: C35 H44 O12
• SMILES: C1[C@@H]([C@H](OC(=O)C)[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@@]3([C@H](OC(=O)C)C[C@@H]4C([C@@H]4[C@H]3[C@](OC(=O)C)(C(=O)[C@@]12O)C)(C)C)COC(=O)C)C
• Title of publication: Isolation of Premyrsinane, Myrsinane, and Tigliane Diterpenoids from Euphorbia pithyusa Using a Chikungunya Virus Cell-Based Assay and Analogue Annotation by Molecular Networking.
• Authors of publication: Esposito, Mélissa; Nothias, Louis-Félix; Retailleau, Pascal; Costa, Jean; Roussi, Fanny; Neyts, Johan; Leyssen, Pieter; Touboul, David; Litaudon, Marc; Paolini, Julien
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 7
• Pages of publication: 2051 - 2059
• a: 15.7364 ± 0.001 Å
• b: 19.8524 ± 0.0013 Å
• c: 11.454 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3578.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.2189
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No