Information card for entry 1547392

Structure parameters

• Formula: C21 H32 O7
• Calculated formula: C21 H32 O7
• SMILES: [C@@H]12[C@@H](O[C@H](C(C1=O)(C)C)OC)O[C@@H]1C[C@]34[C@H]([C@@]2(C)O1)CC[C@H]([C@H]3O)[C@](C4)(C)O
• Title of publication: Rhodomollacetals A-C, PTP1B Inhibitory Diterpenoids with a 2,3:5,6-Di-seco-grayanane Skeleton from the Leaves of Rhododendron molle.
• Authors of publication: Zhou, Junfei; Sun, Na; Zhang, Hanqi; Zheng, Guijuan; Liu, Junjun; Yao, Guangmin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5352 - 5355
• a: 25.657 ± 0.0017 Å
• b: 6.1824 ± 0.0004 Å
• c: 12.8915 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2044.9 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0876
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.2608
• Weighted residual factors for all reflections included in the refinement: 0.2636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No