Information card for entry 1548541

Structure parameters

• Formula: C22 H34 O8
• Calculated formula: C22 H34 O8
• SMILES: [C@@H]12[C@H]3[C@@H](C([C@]1([C@@H](C[C@]14[C@H]([C@@]2(C)O)[C@@H]2C[C@H]([C@H]1O)[C@@](C4)(C)O2)OC(=O)C)O)(C)C)O3.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: 12.5466 ± 0.0006 Å
• b: 6.2439 ± 0.0003 Å
• c: 13.9222 ± 0.0006 Å
• α: 90°
• β: 101.124 ± 0.002°
• γ: 90°
• Cell volume: 1070.17 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0322
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No