Information card for entry 1513358

Structure parameters

• Formula: C32.5 H52.5 Cl7.5 O3
• Calculated formula: C32.5 H52.5 Cl7.5 O3
• SMILES: OC(=O)[C@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Lupane Triterpenoids from the Stems of Euonymus carnosus.
• Authors of publication: Zhou, Jian; Li, Chuang-Jun; Yang, Jing-Zhi; Ma, Jie; Li, Yan; Bao, Xiu-Qi; Chen, Xiao-Guang; Zhang, Dan; Zhang, Dong-Ming
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 276 - 284
• a: 10.7324 ± 0.0005 Å
• b: 23.7833 ± 0.0014 Å
• c: 28.8248 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7357.6 ± 0.6 ų
• Cell temperature: 98.9 K
• Ambient diffraction temperature: 98.9 K
• Number of distinct elements: 4
• 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: 0.0796
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No