Information card for entry 1558566

Structure parameters

• Formula: C60 H59 Br4 Cl9 O13
• Calculated formula: C60 H59 Br4 Cl9 O13
• SMILES: Brc1ccc(C(=O)OC[C@]23CC[C@H](O[C@@H]4O[C@@H]([C@@H](OC(=O)c5ccc(Br)cc5)[C@@H](OC(=O)c5ccc(Br)cc5)[C@H]4OC(=O)c4ccc(Br)cc4)C)C[C@@H]2CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)cc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Triple-Negative Breast Cancer Cells Exhibit Differential Sensitivity to Cardenolides from <i>Calotropis gigantea</i>.
• Authors of publication: Pederson, Petra J.; Cai, Shengxin; Carver, Chase; Powell, Douglas R.; Risinger, April L.; Grkovic, Tanja; O'Keefe, Barry R; Mooberry, Susan L.; Cichewicz, Robert H.
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 2269 - 2280
• a: 14.1567 ± 0.0017 Å
• b: 6.2892 ± 0.0007 Å
• c: 37.652 ± 0.005 Å
• α: 90°
• β: 95.26 ± 0.004°
• γ: 90°
• Cell volume: 3338.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No