Information card for entry 4101594

Structure parameters

• Formula: C22 H22 O3
• Calculated formula: C22 H22 O3
• SMILES: O1C(=C(C(C(=C1C)C(=O)OCC)c1ccccc1)C)c1ccccc1
• Title of publication: Nickel-Catalyzed {[}4+2] Cycloaddition of Enones with Alkynes
• Authors of publication: Koyama, Ichiro; Kurahashi, Takuya; Matsubara, Seijiro
• Journal of publication: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 4
• Pages of publication: 1350
• a: 14.601 ± 0.005 Å
• b: 9.537 ± 0.004 Å
• c: 14.72 ± 0.005 Å
• α: 90°
• β: 117.062 ± 0.006°
• γ: 90°
• Cell volume: 1825.5 ± 1.1 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0823
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No