Information card for entry 1516022

Structure parameters

• Formula: C36.5 H68 O15.5
• Calculated formula: C36.5 H62 O15.5
• SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1CC[C@]2([C@H]([C@@]1(C)CO)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@H]2[C@]1(O)C(=O)O[C@@H](C1)[C@H](O)C(O)(C)C)C)C)C.O.O.O.OC
• Title of publication: Dammarane-Type Triterpenoids from Gentianella azurea.
• Authors of publication: Huang, Yu-Jie; Lu, Hui; Yu, Xue-Li; Zhang, Shu-Wei; Wang, Wen-Qiong; Fen, Lin-Yin; Xuan, Li-Jiang
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 1201
• a: 7.1558 ± 0.0003 Å
• b: 12.8203 ± 0.0004 Å
• c: 21.033 ± 0.0007 Å
• α: 85.657 ± 0.002°
• β: 88.636 ± 0.002°
• γ: 77.863 ± 0.002°
• Cell volume: 1880.95 ± 0.12 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No