Information card for entry 4125311

Structure parameters

• Common name: Cpting-07262-Pure1
• Chemical name: maimone76
• Formula: C11 H16 O3
• Calculated formula: C11 H16 O3
• SMILES: [C@@]12(CCCCC[C@@H]1C(=O)CC(=O)C2)O.[C@]12(CCCCC[C@H]1C(=O)CC(=O)C2)O
• 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: 11.4542 ± 0.0009 Å
• b: 18.779 ± 0.0015 Å
• c: 9.4302 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2028.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No