Information card for entry 1545390

Structure parameters

• Formula: C28 H44 O5
• Calculated formula: C28 H44 O5
• SMILES: O[C@]1([C@@H]2C[C@H](O)CC2=CC[C@@H]2[C@@H]1CC[C@]1([C@H]2C[C@@H]2O[C@@]3(OCC(=C)CC3)[C@H]([C@H]12)C)C)C.OC
• Title of publication: Bufospirostenin A and Bufogargarizin C, Steroids with Rearranged Skeletons from the Toad Bufo bufo gargarizans.
• Authors of publication: Tian, Hai-Yan; Ruan, Li-Jun; Yu, Tong; Zheng, Qing-Fei; Chen, Nan-Hao; Wu, Rui-Bo; Zhang, Xiao-Qi; Wang, Lei; Jiang, Ren-Wang; Ye, Wen-Cai
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 1182 - 1186
• a: 12.9683 ± 0.0006 Å
• b: 6.3279 ± 0.0003 Å
• c: 15.6194 ± 0.0006 Å
• α: 90°
• β: 90.65 ± 0.004°
• γ: 90°
• Cell volume: 1281.68 ± 0.1 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No