Information card for entry 4102663

Structure parameters

• Formula: C18 H22 O4
• Calculated formula: C18 H22 O4
• SMILES: [C@@]12(c3ccccc3[C@@H](/C(=C(\C)OC(=O)C)O2)[C@@H](C1)OCC)C.[C@]12(c3ccccc3[C@H](/C(=C(\C)OC(=O)C)O2)[C@H](C1)OCC)C
• Title of publication: Gold-Catalyzed Stereocontrolled Oxacyclization/[4+2]-Cycloaddition Cascade of Ketone-Allene Substrates
• Authors of publication: Tse-Min Teng; Rai-Shung Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9298 - 9300
• a: 11.5889 ± 0.0007 Å
• b: 13.1255 ± 0.0008 Å
• c: 11.0959 ± 0.0006 Å
• α: 90°
• β: 97.599 ± 0.001°
• γ: 90°
• Cell volume: 1672.98 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0749
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No