Information card for entry 1516619

Structure parameters

• Formula: C32 H44 O13
• Calculated formula: C32 H44 O13
• SMILES: O([C@H]1[C@](O)(C[C@@]2(OC(=O)C)[C@H]1[C@@H](OC(=O)C)C(=C)[C@H](OC(=O)C)[C@@H](OC(=O)C(C)C)C(=O)C(C=C[C@H](C2=O)C)(C)C)C)C(=O)C
• Title of publication: Jatrophane diterpenes as inhibitors of chikungunya virus replication: structure-activity relationship and discovery of a potent lead.
• Authors of publication: Nothias-Scaglia, Louis-Félix; Retailleau, Pascal; Paolini, Julien; Pannecouque, Christophe; Neyts, Johan; Dumontet, Vincent; Roussi, Fanny; Leyssen, Pieter; Costa, Jean; Litaudon, Marc
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 1505 - 1512
• a: 11.3186 ± 0.0003 Å
• b: 15.8687 ± 0.0004 Å
• c: 20.1536 ± 0.0014 Å
• α: 90°
• β: 101.153 ± 0.007°
• γ: 90°
• Cell volume: 3551.5 ± 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: 0.1623
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.2267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No