Information card for entry 1547664

Structure parameters

• Formula: C29 H48 O3
• Calculated formula: C29 H48 O3
• Title of publication: Alismanin A, a Triterpenoid with a C34 Skeleton from Alisma orientale as a Natural Agonist of Human Pregnane X Receptor.
• Authors of publication: Wang, Chao; Huo, Xiao-Kui; Luan, Zhi-Lin; Cao, Fei; Tian, Xiang-Ge; Zhao, Xin-Yu; Sun, Cheng-Peng; Feng, Lei; Ning, Jing; Zhang, Bao-Jing; Ma, Xiao-Chi
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 5645 - 5648
• a: 13.7185 ± 0.0002 Å
• b: 20.7124 ± 0.0003 Å
• c: 20.7597 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5898.72 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.2569
• Weighted residual factors for all reflections included in the refinement: 0.2612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No