Information card for entry 4103046

Structure parameters

• Formula: C40 H44 O8
• Calculated formula: C40 H44 O8
• SMILES: [C@@H]12C[C@H](C=C([C@@H](C3=C1CCc1c3cccc1)OC(=O)C)O2)OCC.[C@H]12C[C@@H](C=C([C@H](C3=C1CCc1c3cccc1)OC(=O)C)O2)OCC
• Title of publication: Gold-Catalyzed Stereoselective Synthesis of 9-Oxabicyclo[3.3.1]nona-4,7-dienes from Diverse 1-Oxo-4-oxy-5-ynes: A Viable Formal [4 + 2] Cycloaddition on an s-trans-Heterodiene Framework
• Authors of publication: Tse-Min Teng; Arindam Das; Deepak B. Huple; Rai-Shung Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12565 - 12567
• a: 39.583 ± 0.007 Å
• b: 39.583 ± 0.007 Å
• c: 9.3091 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14586 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1624
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No