Information card for entry 1547084

Structure parameters

• Formula: C13 H13 F3 N2 O2
• Calculated formula: C13 H13 F3 N2 O2
• SMILES: FC(F)(F)c1ccc2n(N)c(c(c2c1)C(=O)OCC)C
• Title of publication: A C-H Activation-Based Strategy for N-Amino Azaheterocycle Synthesis.
• Authors of publication: Shi, Pengfei; Wang, Lili; Guo, Shan; Chen, Kehao; Wang, Jie; Zhu, Jin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 4359 - 4362
• a: 7.8773 ± 0.0003 Å
• b: 7.9192 ± 0.0003 Å
• c: 10.3429 ± 0.0003 Å
• α: 87.686 ± 0.001°
• β: 89.889 ± 0.001°
• γ: 85.028 ± 0.001°
• Cell volume: 642.26 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0664
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No