Information card for entry 1553294

Structure parameters

• Common name: celastrusin A
• Chemical name: 29-O-caffeoyl-friedelin
• Formula: C45 H63 N O7
• Calculated formula: C45 H63 N O7
• SMILES: O=C1CC[C@H]2[C@@]3(CC[C@]4([C@@H]5C[C@](CC[C@@]5(CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C)C)(C)COC(=O)/C=C/c1ccc(OC(=O)C)c(OC(=O)C)c1)C)C.N#CC
• Title of publication: Caffeoyl Triterpenoid Esters as Potential Anti-ischemic Stroke Agents from Celastrus orbiculatus.
• Authors of publication: Li, Jin-Long; Wu, Lei; Wu, Jian; Feng, Hong-Xuan; Wang, Hong-Min; Fu, Yan; Zhang, Ru-Jun; Zhang, Hai-Yan; Zhao, Wei-Min
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 11
• Pages of publication: 2774 - 2779
• a: 6.3429 ± 0.0001 Å
• b: 7.2295 ± 0.0001 Å
• c: 22.835 ± 0.0004 Å
• α: 86.897 ± 0.001°
• β: 87.866 ± 0.001°
• γ: 68.166 ± 0.001°
• Cell volume: 970.42 ± 0.03 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No