Information card for entry 4110026

Structure parameters

• Formula: C17 H22 O4
• Calculated formula: C19 H22 O4
• SMILES: O=C(OC)C1(C[C@@H]2[C@H](C(=C\C)/[C@@H]2C1)c1ccccc1)C(=O)OC.O=C(OC)C1(C[C@H]2[C@@H](C(=C\C)/[C@H]2C1)c1ccccc1)C(=O)OC
• Title of publication: Gold(I)-Catalyzed [2 + 2]-Cycloaddition of Allenenes
• Authors of publication: Michael R. Luzung; Pablo Mauleón; F. Dean Toste
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12402 - 12403
• a: 5.841 ± 0.001 Å
• b: 13.469 ± 0.003 Å
• c: 20.984 ± 0.005 Å
• α: 90°
• β: 90.625 ± 0.003°
• γ: 90°
• Cell volume: 1650.8 ± 0.6 ų
• Cell temperature: 138.2 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: 0.0757
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.796
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No