Information card for entry 1548535

Structure parameters

• Formula: C20 H30 O5
• Calculated formula: C20 H30 O5
• SMILES: [C@@H]12[C@H]3[C@@H](C([C@]1([C@@H](C[C@]14[C@H]([C@@]2(C)O)CC[C@H]([C@H]1O)C(=C)C4)O)O)(C)C)O3
• 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: 7.9231 ± 0.0003 Å
• b: 10.9643 ± 0.0004 Å
• c: 21.6231 ± 0.0007 Å
• α: 90°
• β: 95.083 ± 0.001°
• γ: 90°
• Cell volume: 1871.04 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No