Information card for entry 1540465

Structure parameters

• Formula: C28 H40 O8
• Calculated formula: C28 H40 O8
• SMILES: O([C@@H]1O[C@H](OC(=O)C)C2=C[C@H](OC(=O)CCC)C[C@H]3[C@](CCC(=C)C=C)([C@@H](C[C@H](O)[C@@]123)C)C)C(=O)C
• Title of publication: Cytotoxic Clerodane Diterpenoids from the Leaves of Casearia grewiifolia.
• Authors of publication: Nguyen, Ha T. T.; Truong, Ngan B.; Doan, Huong T. M.; Litaudon, Marc; Retailleau, Pascal; Do, Thao T.; Nguyen, Hung V.; Chau, Minh V.; Pham, Cuong V.
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 11
• Pages of publication: 2726 - 2730
• a: 10.5228 ± 0.0003 Å
• b: 10.5228 ± 0.0003 Å
• c: 52.456 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5808.4 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.2145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No