Information card for entry 1540723

Structure parameters

• Formula: C31 H48 O4
• Calculated formula: C31 H48 O4
• SMILES: O=C1C[C@H](O)C(C2=C1C[C@]13O[C@@H]3C[C@]3([C@]([C@@H]1CC2)(CC[C@@H]3[C@@H]([C@H](O)C[C@@H](C(=C)C)C)C)C)C)(C)C
• Title of publication: Di- and Triterpenoids from the Leaves of Casearia balansae and Neurite Outgrowth Promoting Effects of PC12 Cells.
• Authors of publication: Xu, Jing; Kang, Jing; Sun, Xiaocong; Cao, Xiangrong; Rena, Kasimu; Lee, Dongho; Ren, Quanhui; Li, Shen; Ohizumi, Yasushi; Guo, Yuanqiang
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 1
• Pages of publication: 170 - 179
• a: 11.738 ± 0.003 Å
• b: 13.856 ± 0.003 Å
• c: 17.106 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2782.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No