Information card for entry 7155687

Structure parameters

• Formula: C27 H38 N0 O8
• Calculated formula: C27 H38 O8
• SMILES: O([C@H]1CC[C@]2([C@@](O)(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1coc(=O)cc1)C)C)C(=O)[C@@H](O)C.O
• Title of publication: Isolation and identification of L/D-lactate-conjugated bufadienolides from toad eggs revealing lactate racemization in amphibians
• Authors of publication: Zhou, Shi-Wen; Zheng, Qingfei; Huang, Xiuyong; Wang, Yong; Luo, Sifan; Jiang, Ren-Wang; Wang, Lei; Ye, Wen-Cai; Tian, Hai-Yan
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 9.499 ± 0.0002 Å
• b: 10.4196 ± 0.0003 Å
• c: 12.8765 ± 0.0005 Å
• α: 90°
• β: 96.497 ± 0.003°
• γ: 90°
• Cell volume: 1266.28 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No