Information card for entry 7063090

Structure parameters

• Formula: C25 H20 Br N O4
• Calculated formula: C25 H20 Br N O4
• SMILES: Brc1ccc([C@@H](N(C(=O)c2ccccc2)C(=O)c2ccccc2)C(=C)C(=O)OC)cc1
• Title of publication: Highly enantioselective allylic amination reaction through aerobic oxidative organo–organo dual catalytic system
• Authors of publication: Mou, Chengli; Liang, Guangping; Liang, Peiyao; Chen, Siyi; Wu, Chong; Teng, Shenghan; Wang, Shoulei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 14
• Pages of publication: 6076 - 6080
• a: 11.7769 ± 0.0004 Å
• b: 11.7769 ± 0.0004 Å
• c: 31.359 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4349.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No