Information card for entry 1540466

Structure parameters

• Chemical name: (1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetoxy-10-hydroxy-9-(((E)-3- (4-hydroxyphenyl)acryloyl)oxy)-3-methoxy-7,8-dimethyl-7-(3-methylenepent -4-en-1-yl)-3,5,6,6a,7,8,9,10-octahydro-1H-naphtho[1,8a-c]furan-5-yl 4-methylpentanoate compound with propan-2-ol (2:1)
• Formula: C38.5 H52 O10.5
• Calculated formula: C38.5 H52 O10.5
• SMILES: O1[C@@H](OC)C2=C[C@H](OC(=O)CC(C)C)C[C@@H]3[C@]2([C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]([C@]3(CCC(=C)C=C)C)C)[C@@H]1OC(=O)C.OC(C)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: 18.4501 ± 0.0008 Å
• b: 18.4501 ± 0.0008 Å
• c: 9.9236 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2925.5 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No