Information card for entry 7220041

Structure parameters

• Formula: C10 H8 N2 O3
• Calculated formula: C10 H8 N2 O3
• SMILES: c1c(cc2ccc(cc2n1=O)C)N(=O)=O
• Title of publication: Metal-free regioselective C-3 nitration of quinoline N-oxides with tert-butyl nitrite
• Authors of publication: Zhao, Jingjing; Li, Pan; Xia, Chungu; li, fuwei
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 20.775 ± 0.007 Å
• b: 6.04 ± 0.002 Å
• c: 7.497 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 940.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.205
• Residual factor for significantly intense reflections: 0.1825
• Weighted residual factors for significantly intense reflections: 0.3697
• Weighted residual factors for all reflections included in the refinement: 0.3791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No