Information card for entry 1558588

Structure parameters

• Formula: C30 H40 O11
• Calculated formula: C30 H40 O11
• SMILES: O=c1occ(cc1)[C@H]1CC[C@@]2(O)[C@]1(C)CC[C@H]1[C@H]2CC[C@@]2(OC(=O)C)[C@]1(C=O)C[C@H](OC(=O)C)[C@H](OC(=O)C)C2.O
• Title of publication: Cytotoxic Bufadienolides from the Leaves of <i>Melianthus major</i>.
• Authors of publication: Bedane, Kibrom Gebreheiwot; Brieger, Lukas; Strohmann, Carsten; Seo, Ean-Jeong; Efferth, Thomas; Spiteller, Michael
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 2122 - 2128
• a: 13.4072 ± 0.0006 Å
• b: 7.2619 ± 0.0003 Å
• c: 14.8167 ± 0.0006 Å
• α: 90°
• β: 101.307 ± 0.003°
• γ: 90°
• Cell volume: 1414.58 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0248
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No