Information card for entry 1548537

Structure parameters

• Formula: C23 H34 O6
• Calculated formula: C23 H34 O6
• SMILES: O([C@H]1[C@]23O[C@]4([C@@H]([C@@H]3[C@@H](OC)[C@H](O)C2(C)C)C)[C@@]2(C=C([C@@H]([C@H]2O)CC4)C)C1)C(=O)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: 9.8181 ± 0.0001 Å
• b: 16.3996 ± 0.0002 Å
• c: 13.9736 ± 0.0002 Å
• α: 90°
• β: 107.009 ± 0.001°
• γ: 90°
• Cell volume: 2151.52 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0379
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No