Information card for entry 1558567

Structure parameters

• Formula: C31 H41 N O8 S
• Calculated formula: C31 H41 N O8 S
• SMILES: S1[C@]2(N=CC1)[C@@]1(O[C@@H]3C[C@]4([C@H](C[C@H]3O[C@@H]1O[C@@H](C2)C)CC[C@@H]1[C@@H]4CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C=O)O
• 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: 12.537 ± 0.0005 Å
• b: 12.7632 ± 0.0006 Å
• c: 18.2961 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2927.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No