Information card for entry 4125309

Structure parameters

• Common name: Cpting-07281-Pure
• Chemical name: maimone77
• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: [C@]1([C@@H](C(=O)CC(=O)C1)C)(c1ccccc1)O.[C@@]1([C@H](C(=O)CC(=O)C1)C)(c1ccccc1)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: 10.6286 ± 0.0006 Å
• b: 8.0267 ± 0.0004 Å
• c: 13.8441 ± 0.0007 Å
• α: 90°
• β: 110.892 ± 0.003°
• γ: 90°
• Cell volume: 1103.43 ± 0.1 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: 0.0434
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No