Information card for entry 1516020

Structure parameters

• Formula: C36 H60 O12
• Calculated formula: C36 H60 O12
• SMILES: 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)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
• 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: 15.2751 ± 0.0003 Å
• b: 8.0457 ± 0.0002 Å
• c: 15.9079 ± 0.0003 Å
• α: 90°
• β: 116.395 ± 0.001°
• γ: 90°
• Cell volume: 1751.25 ± 0.07 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No