Information card for entry 4130516

Structure parameters

• Formula: C21 H19 Cl O2
• Calculated formula: C21 H19 Cl O2
• SMILES: C1(=O)CC[C@@]2(C(=C(C[C@]12C)c1ccc(cc1)Cl)c1ccccc1)O
• 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: 6.0546 ± 0.0006 Å
• b: 15.0183 ± 0.0016 Å
• c: 18.7832 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1708 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No