Information card for entry 1553364

Structure parameters

• Formula: C37 H54 O12
• Calculated formula: C37 H54 O12
• SMILES: O[C@@H](CC(=O)O[C@@H]([C@@H]1[C@@H]2[C@H](C(=C)[C@H](OC(=O)/C=C(CC)\C)[C@H](OC(=O)C(=C\C)/C)[C@H]2[C@@]2(OC2)C)[C@H](OC(=O)[C@@H](C)CC)[C@@H]1OC(=O)C)C)C
• Title of publication: Antiproliferative Sesquiterpenoids from Ligularia rumicifolia with Diverse Skeletons.
• Authors of publication: Ye, Ye; Dawa, Drolma; Liu, Guang-Hui; Zhao, Min; Tseden, Dorje; Gu, Yu-Cheng; Ding, Li-Sheng; Cao, Zhi-Xing; Zhou, Yan
• Journal of publication: Journal of natural products
• Year of publication: 2018
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 1992 - 2003
• a: 12.5134 ± 0.0002 Å
• b: 15.207 ± 0.0002 Å
• c: 20.2912 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3861.24 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0312
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No