Information card for entry 7246939

Structure parameters

• Formula: C11 H12 F N O2
• Calculated formula: C11 H12 F N O2
• Title of publication: Divergent synthesis of nitrogen heterocycles via H2O-mediated hydride transfer reactions
• Authors of publication: Hu, Fangzhi; Sun, Zhipeng; Pan, Mengzhe; Wang, Liang; Xu, Lubin; Liu, Xiong-Li; Li, Shuai-Shuai
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 13
• Pages of publication: 5134 - 5141
• a: 5.2503 ± 0.0005 Å
• b: 16.2082 ± 0.0013 Å
• c: 12.1305 ± 0.0019 Å
• α: 90°
• β: 99.976 ± 0.013°
• γ: 90°
• Cell volume: 1016.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.2021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No