Information card for entry 1547393

Structure parameters

• Formula: C22 H34 O7
• Calculated formula: C22 H34 O7
• SMILES: C1(=CO[C@@H](C(C1=O)(C)C)OC)[C@]1([C@H]2[C@@]3(C[C@@H](OC)O1)[C@@H]([C@@H](CC2)[C@](C3)(C)O)O)C
• 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: 12.1637 ± 0.0003 Å
• b: 6.9628 ± 0.0002 Å
• c: 13.0151 ± 0.0004 Å
• α: 90°
• β: 104.05 ± 0.001°
• γ: 90°
• Cell volume: 1069.32 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0333
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No