Information card for entry 1548542

Structure parameters

• Formula: C23 H38 O8
• Calculated formula: C23 H38 O8
• SMILES: [C@@H]12[C@H]([C@@H](C([C@]1([C@@H](C[C@]13C(=C2C)CC[C@H]([C@H]1O)[C@](C3)(C)O)OC(=O)C)O)(C)C)O)OC.O
• Title of publication: Anti-inflammatory Grayanane Diterpenoids from the Leaves of Rhododendron molle
• Authors of publication: Zhou, Junfei; Liu, Tingting; Zhang, Hanqi; Zheng, Guijuan; Qiu, Yue; Deng, Mengyi; Zhang, Chun; Yao, Guangmin
• Journal of publication: Journal of Natural Products
• Year of publication: 2017
• a: 8.6611 ± 0.0009 Å
• b: 13.5236 ± 0.0013 Å
• c: 18.6939 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2189.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No