Information card for entry 7119710

Structure parameters

• Formula: C19 H15 Br N2 O5
• Calculated formula: C19 H15 Br N2 O5
• SMILES: Br[C@@H](C(=O)c1ccc(N(=O)=O)cc1)[C@H](N1C(=O)CCC1=O)c1ccccc1
• Title of publication: Chiral N,N'-dioxide-Sc(NTf2)3 complex-catalyzed asymmetric bromoamination of chalones with N-bromosuccinimide as both bromine and amide source.
• Authors of publication: Wang, Zhengmeng; Lin, Lili; Zhou, Pengfei; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 24
• Pages of publication: 3462 - 3465
• a: 11.2912 ± 0.0003 Å
• b: 6.19457 ± 0.00016 Å
• c: 13.4697 ± 0.0004 Å
• α: 90°
• β: 96.023 ± 0.003°
• γ: 90°
• Cell volume: 936.93 ± 0.04 ų
• Cell temperature: 292.9 ± 0.3 K
• Ambient diffraction temperature: 292.9 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No