Information card for entry 1548538

Structure parameters

• Formula: C24 H36 O8
• Calculated formula: C24 H36 O8
• SMILES: O1[C@H]2[C@@H]3[C@@](O)(C([C@@H]12)(C)C)[C@H](OC(=O)C)C[C@]12[C@H]([C@]3(O)C)CC[C@H]([C@H]1OC(=O)C)[C@](O)(C2)C
• 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: 8.7254 ± 0.0002 Å
• b: 13.1452 ± 0.0003 Å
• c: 20.1229 ± 0.0005 Å
• α: 90°
• β: 98.593 ± 0.001°
• γ: 90°
• Cell volume: 2282.13 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0345
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No