Information card for entry 1558589

Structure parameters

• Formula: C26 H30 O7
• Calculated formula: C26 H30 O7
• SMILES: O=c1occ(cc1)[C@H]1[C@H]2O[C@H]2[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@]23O[C@]4(O[C@@H]([C@]12C=O)C[C@H](O4)C3)C
• 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: 10.146 ± 0.0008 Å
• b: 10.4082 ± 0.0009 Å
• c: 10.8554 ± 0.0009 Å
• α: 90°
• β: 110.004 ± 0.002°
• γ: 90°
• Cell volume: 1077.19 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.91 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: 0.0293
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No