Information card for entry 1548536

Structure parameters

• Formula: C22 H39 O8
• Calculated formula: C22 H39 O8
• SMILES: O[C@@H]1[C@@H]2[C@@](O)(C([C@H]1O)(C)C)[C@H](O)C[C@]13[C@H]([C@]2(O)C)CC[C@H]([C@H]1O)[C@](O)(C3)C.C(C)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: 10.3826 ± 0.0003 Å
• b: 10.5016 ± 0.0003 Å
• c: 19.1653 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2089.67 ± 0.11 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: 0.0377
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No