Information card for entry 1548540

Structure parameters

• Formula: C23 H38 O8
• Calculated formula: C23 H38 O8
• SMILES: O[C@]12[C@@H]([C@H]3[C@@H](C1(C)C)O3)[C@](O)([C@H]1[C@]3(C[C@H]2OC(=O)C)C[C@@](O)([C@H](CC1)[C@H]3O)C)C.OC
• 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: 9.5407 ± 0.0004 Å
• b: 11.7224 ± 0.0005 Å
• c: 19.9776 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2234.29 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No