Information card for entry 1547196

Structure parameters

• Formula: C20 H22 O5
• Calculated formula: C20 H22 O5
• SMILES: O(C1(OC)[C@@]23C(=CC(=O)[C@@H]3C[C@H](C1=O)C=C2)CC#CC(C)(C=O)C)C.O(C1(OC)[C@]23C(=CC(=O)[C@H]3C[C@@H](C1=O)C=C2)CC#CC(C)(C=O)C)C
• Title of publication: Double-Diels-Alder Approach to Maoecrystal V. Unexpected C-C Bond-Forming Fragmentations of the [2.2.2]-Bicyclic Core.
• Authors of publication: Smith, Brandon R.; Njardarson, Jon T.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5316 - 5319
• a: 12.3331 ± 0.0006 Å
• b: 12.5411 ± 0.0005 Å
• c: 12.506 ± 0.0006 Å
• α: 90°
• β: 117.489 ± 0.001°
• γ: 90°
• Cell volume: 1715.93 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No