Information card for entry 1545391

Structure parameters

• Formula: C24 H32 O3
• Calculated formula: C24 H32 O3
• SMILES: o1cc([C@@H]2[C@]3(CCC4=C([C@H]3CC2)CC[C@H]2[C@@]4(CC[C@H](O)C2)C)C)ccc1=O
• 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: 8.42641 ± 0.00016 Å
• b: 10.9379 ± 0.0002 Å
• c: 21.7505 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2004.68 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No