Information card for entry 1547083

Structure parameters

• Formula: C17 H14 N2 O3
• Calculated formula: C17 H14 N2 O3
• SMILES: O=c1n(N)c(c2c(c1C(=O)OC)cccc2)c1ccccc1
• 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: 5.5929 ± 0.0003 Å
• b: 11.3901 ± 0.0003 Å
• c: 22.1102 ± 0.0004 Å
• α: 90°
• β: 93.835 ± 0.003°
• γ: 90°
• Cell volume: 1405.35 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No