Information card for entry 7063990

Structure parameters

• Formula: C17 H18 Br N3 O3
• Calculated formula: C17 H18 Br N3 O3
• Title of publication: Monodentate/bidentate chiral Ph/Py-NO ligands: an unexpected switch of enantioselectivity in Friedel–Crafts alkylation of indoles and 2,3-dioxopyrrolidines
• Authors of publication: Lou, Jing; Zhu, Xian-Qiao; Pan, Di-Cheng; Liu, De-Wu; Jing, Hui-Xian; Liu, Xiong-Li; Zhang, Wen-Jing; Cen, Hong-Xing; Deng, Guo-Dong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 39
• Pages of publication: 17335 - 17349
• a: 7.2 ± 0.0001 Å
• b: 10.2862 ± 0.0002 Å
• c: 24.1774 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1790.59 ± 0.05 ų
• Cell temperature: 219.99 ± 0.1 K
• Ambient diffraction temperature: 219.99 ± 0.1 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: 0.0443
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No