Information card for entry 4028742

Structure parameters

• Formula: C42 H37 Br N4 Ni O3
• Calculated formula: C42 H37 Br N4 Ni O3
• Title of publication: Enantioselective Synthesis of 2-Substitued-Tetrahydroisoquinolin-1-yl Glycine Derivatives via Oxidative Cross-Dehydrogenative Coupling of Tertiary Amines and Chiral Nickel(II) Glycinate
• Authors of publication: Shengbin Zhou; Jiang Wang; Daizong Lin; Fei Zhao; Hong Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11204 - 11212
• a: 20.601 ± 0.003 Å
• b: 8.4696 ± 0.0013 Å
• c: 31.301 ± 0.005 Å
• α: 90°
• β: 91.992 ± 0.004°
• γ: 90°
• Cell volume: 5458.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1891
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No