Information card for entry 1512277

Structure parameters

• Formula: C29 H46 O12
• Calculated formula: C29 H46 O12
• SMILES: O1[C@@H](C[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1CC[C@@]2([C@@H]3[C@@H](CC[C@]2(O)C1)[C@]1(O)[C@@]([C@H](O)C3)(C)[C@@H](C2=CC(=O)OC2)CC1)C=O)C.O.O
• Title of publication: Antiproliferative Cardiac Glycosides from the Latex of Antiaris toxicaria.
• Authors of publication: Liu, Qian; Tang, Jin-Shan; Hu, Meng-Jie; Liu, Jie; Chen, Hai-Feng; Gao, Hao; Wang, Guang-Hui; Li, Shun-Lin; Hao, Xiao-Jiang; Zhang, Xiao-Kun; Yao, Xin-Sheng
• Journal of publication: Journal of natural products
• Year of publication: 2013
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1771 - 1780
• a: 8.9991 ± 0.0001 Å
• b: 10.3062 ± 0.0002 Å
• c: 30.5548 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2833.85 ± 0.08 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0385
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No