Information card for entry 7251025

Structure parameters

• Formula: C13 H15 F3 N2 O2
• Calculated formula: C13 H15 F3 N2 O2
• Title of publication: Chemoselective Minisci alkylation in aqueous medium: a general strategy for functionalization of complex N-heteroarenes and biomolecules
• Authors of publication: Hu, Qi-Long; Deng, Jun-Jie; Ye, Jia; Li, Jian; Chan, Albert S. C.; Su, Hang; Xiong, Xiao-Feng
• Journal of publication: Green Chemistry
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 43
• Pages of publication: 13944 - 13952
• a: 9.882 ± 0.0003 Å
• b: 11.9858 ± 0.0004 Å
• c: 12.755 ± 0.0004 Å
• α: 81.611 ± 0.003°
• β: 78.193 ± 0.003°
• γ: 67.255 ± 0.003°
• Cell volume: 1360.05 ± 0.08 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0462
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No