Information card for entry 4131524

Structure parameters

• Formula: C22 H20 O2
• Calculated formula: C22 H20 O2
• SMILES: O=Cc1c(cccc1)C(c1ccccc1)Cc1ccc(OC)cc1
• Title of publication: Ni-Catalyzed Regioselective 1,2-Dicarbofunctionalization of Olefins by Intercepting Heck Intermediates as Imine-Stabilized Transient Metallacycles.
• Authors of publication: Shrestha, Bijay; Basnet, Prakash; Dhungana, Roshan K.; Kc, Shekhar; Thapa, Surendra; Sears, Jeremiah M.; Giri, Ramesh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 31
• Pages of publication: 10653 - 10656
• a: 9.1265 ± 0.0003 Å
• b: 9.1821 ± 0.0003 Å
• c: 11.6541 ± 0.0004 Å
• α: 87.916 ± 0.001°
• β: 76.284 ± 0.001°
• γ: 62.798 ± 0.001°
• Cell volume: 840.9 ± 0.05 ų
• Cell temperature: 109 ± 2 K
• Ambient diffraction temperature: 108.85 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No