Information card for entry 1516621

Structure parameters

• Formula: C33 H44 O13
• Calculated formula: C33 H44 O13
• SMILES: C/C=C(/C(=O)O[C@@H]1[C@@H](OC(=O)C)C(=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(C1=O)(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: 13.373 ± 0.0002 Å
• b: 14.2814 ± 0.0002 Å
• c: 17.794 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3398.4 ± 0.2 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: 0.0393
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No