Information card for entry 7226574

Structure parameters

• Formula: C23 H32 O6
• Calculated formula: C23 H32 O6
• SMILES: O=C1OC=C(C=C1)[C@@H]1[C@]2(CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@H]34)[C@@]32O[C@@H]3C1)C.O
• Title of publication: Structures and inhibitory activity against breast cancer cells of new bufadienolides from the eggs of toad Bufo bufo gargarizans
• Authors of publication: Zhang, Peng-Wei; Tian, Hai-Yan; Nie, Qiu-Lin; Wang, Lei; Zhou, Shi-Wen; Ye, Wen-Cai; Zhang, Dong-Mei; Jiang, Ren-Wang
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.7367 ± 0.0005 Å
• b: 11.1799 ± 0.0005 Å
• c: 16.8458 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2022.09 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0662
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No