Information card for entry 4125312

Structure parameters

• Common name: XG-I-186-1
• Chemical name: maimone82
• Formula: C26 H38 O6
• Calculated formula: C26 H38 O6
• SMILES: [C@@]12(C(=O)[C@@](C(=O)[C@](C[C@H]3[C@@]4(CC[C@H](C([C@H]4CC[C@]13C)(C)C)O)C)(C2=C)C)(C)O)C(=O)OC.[C@]12(C(=O)[C@](C(=O)[C@@](C[C@@H]3[C@]4(CC[C@@H](C([C@@H]4CC[C@@]13C)(C)C)O)C)(C2=C)C)(C)O)C(=O)OC
• Title of publication: Annulative Methods Enable a Total Synthesis of the Complex Meroterpene Berkeleyone A.
• Authors of publication: Ting, Chi P.; Xu, Gong; Zeng, Xianhuang; Maimone, Thomas J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 45
• Pages of publication: 14868 - 14871
• a: 9.2723 ± 0.0006 Å
• b: 24.6156 ± 0.0016 Å
• c: 10.9526 ± 0.0007 Å
• α: 90°
• β: 110.088 ± 0.003°
• γ: 90°
• Cell volume: 2347.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No