Information card for entry 4130517

Structure parameters

• Formula: C22 H20 O2
• Calculated formula: C22 H20 O2
• SMILES: C1(=O)C=C[C@]2([C@@H](C1)C(=C(CO2)c1ccccc1)c1ccccc1)C
• Title of publication: Enantioselective Nickel-Catalyzed anti-Carbometallative Cyclizations of Alkynyl Electrophiles Enabled by Reversible Alkenylnickel E/Z Isomerization.
• Authors of publication: Clarke, Christopher; Incerti-Pradillos, Celia A; Lam, Hon Wai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 26
• Pages of publication: 8068 - 8071
• a: 9.4271 ± 0.0001 Å
• b: 6.00798 ± 0.00004 Å
• c: 29.03 ± 0.0002 Å
• α: 90°
• β: 93.1504 ± 0.0008°
• γ: 90°
• Cell volume: 1641.71 ± 0.02 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No