Information card for entry 1530687

Structure parameters

• Formula: C26 H40 O9
• Calculated formula: C26 H40 O9
• SMILES: O1[C@]2([C@]3(CC[C@@H](O)[C@](COC(=O)C)([C@@H]3[C@H](OC(=O)C)C(=O)[C@H]2C)C)C)CC[C@]1(CCOC(=O)C)C
• Title of publication: Anti-inflammatory Labdane Diterpenoids from Leonurus macranthus.
• Authors of publication: Huang, Zheng; Zhu, Zhi-Xiang; Li, Yue-Ting; Pang, Dao-Ran; Zheng, Jiao; Zhang, Qian; Zhao, Yun-Fang; Ferreira, Daneel; Zjawiony, Jordan K.; Tu, Peng-Fei; Li, Jun
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 9
• Pages of publication: 2276 - 2285
• a: 7.9069 ± 0.0004 Å
• b: 8.1826 ± 0.0003 Å
• c: 38.9732 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2521.53 ± 0.19 ų
• Cell temperature: 103.5 K
• Ambient diffraction temperature: 103.5 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: 0.038
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No