Information card for entry 7121620

Structure parameters

• Formula: C28 H27 N O3 S
• Calculated formula: C28 H27 N O3 S
• Title of publication: Enantioselective nickel-catalyzed arylative intramolecular 1,4-allylations.
• Authors of publication: Nguyen, Thi Le Nhon; Incerti-Pradillos, Celia A; Lewis, William; Lam, Hon Wai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 44
• Pages of publication: 5622 - 5625
• a: 8.2814 ± 0.0007 Å
• b: 12.1086 ± 0.0008 Å
• c: 23.3936 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2345.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0365
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No