Information card for entry 1552684

Structure parameters

• Formula: C20.5 H38.5 O10.5
• Calculated formula: C20.5 H38.5 O10.5
• SMILES: [C@H]12[C@@H](O)[C@H](O)C(C)(C)[C@@]2(O)[C@@H](C[C@]23[C@H](C1=C)CC[C@](O)(C2)[C@](O)(C3)C)O.O.O.OC.O.O
• Title of publication: Grayanane Diterpenoids from the Leaves of <i>Rhododendron auriculatum</i> and Their Analgesic Activities.
• Authors of publication: Sun, Na; Zheng, Guijuan; He, Meijun; Feng, Yuanyuan; Liu, Junjun; Wang, Meicheng; Zhang, Hanqi; Zhou, Junfei; Yao, Guangmin
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 7
• Pages of publication: 1849 - 1860
• a: 18.1477 ± 0.0005 Å
• b: 7.1529 ± 0.0002 Å
• c: 19.4739 ± 0.0005 Å
• α: 90°
• β: 110.515 ± 0.001°
• γ: 90°
• Cell volume: 2367.56 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0849
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No