Information card for entry 7158542

Structure parameters

• Formula: C20 H21 Br N2 O
• Calculated formula: C20 H21 Br N2 O
• Title of publication: Cu(OTf)2-catalyzed C3 aza-Friedel–Crafts alkylation of indoles with N,O-acetals
• Authors of publication: Yi, Zi-Juan; Sun, Jian-Ting; Yang, Tian-Yu; Yu, Xian-Yong; Han, Xiao-Li; Wei, Bang-Guo
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 9.7774 ± 0.0006 Å
• b: 10.6374 ± 0.0007 Å
• c: 18.9895 ± 0.0014 Å
• α: 91.317 ± 0.002°
• β: 95.348 ± 0.002°
• γ: 108.325 ± 0.002°
• Cell volume: 1863.8 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No