Information card for entry 1517505

Structure parameters

• Formula: C20 H38 O9
• Calculated formula: C20 H38 O9
• SMILES: O1[C@]23C(=C([C@]45[C@@]1(C[C@H]3O)C[C@@](O)([C@H](CC4)[C@H]5O)C)C)C[C@H](O)C2(C)C.O.O.O.O
• Title of publication: Mollanol A, a Diterpenoid with a New C-Nor-D-homograyanane Skeleton from the Fruits of Rhododendron molle.
• Authors of publication: Li, Yong; Liu, Yun-Bao; Liu, Yang-Lan; Wang, Chen; Wu, Lian-Qiu; Li, Li; Ma, Shuang-Gang; Qu, Jing; Yu, Shi-Shan
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 4320 - 4323
• a: 6.8656 ± 0.0002 Å
• b: 15.7655 ± 0.0005 Å
• c: 20.081 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2173.6 ± 0.2 ų
• Cell temperature: 99.8 ± 0.2 K
• Ambient diffraction temperature: 99.8 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: 0.039
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No