Information card for entry 1516021

Structure parameters

• Formula: C36.5 H63 O12
• Calculated formula: C36.5 H63 O12
• SMILES: OC.O.O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]1CC[C@]2([C@H](C1(C)C)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
• 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: 7.3172 ± 0.0001 Å
• b: 23.8986 ± 0.0003 Å
• c: 40.6627 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7110.72 ± 0.16 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No