Information card for entry 1514262

Structure parameters

• Formula: C22 H34 O5
• Calculated formula: C22 H34 O5
• SMILES: CC(=O)O[C@@H]1[C@H](O)[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCc1cocc1
• Title of publication: Anti-inflammatory Labdane Diterpenoids from Lagopsis supina.
• Authors of publication: Li, Hui; Li, Man-Man; Su, Xiao-Qin; Sun, Jing; Gu, Yu-Fan; Zeng, Ke-Wu; Zhang, Qian; Zhao, Yun-Fang; Ferreira, Daneel; Zjawiony, Jordan K.; Li, Jun; Tu, Peng-Fei
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 1047 - 1053
• a: 10.48171 ± 0.00011 Å
• b: 13.11257 ± 0.00016 Å
• c: 30.7357 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4224.38 ± 0.09 ų
• Cell temperature: 99.3 K
• Ambient diffraction temperature: 99.3 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: 0.0372
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No