Information card for entry 1516618

Structure parameters

• Formula: C35 H42.4 O13.2
• Calculated formula: C35 H42.4 O13.2
• SMILES: CC(=O)O[C@H]1C(=C)[C@H](OC(=O)C)[C@H]2[C@@H](OC(=O)C)[C@](C[C@]2(OC(=O)C)C(=O)[C@@H](/C=C/C(C(=O)[C@@H]1OC(=O)c1ccccc1)(C)C)C)(C)O.O
• 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: 11.2634 ± 0.0003 Å
• b: 15.8807 ± 0.0005 Å
• c: 21.1556 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3784.1 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No