Information card for entry 7053147

Structure parameters

• Formula: C13 H8 N4 O4
• Calculated formula: C13 H8 N4 O4
• SMILES: O=Cc1ccccc1n1n(=O)c2cc(N(=O)=O)ccc2n1
• Title of publication: The reaction of NH-indazoles with 1-fluoro-2,4-dinitrobenzene: the unusual formation of benzotriazole-N-oxides
• Authors of publication: Alkorta, Ibon; Cossío, Fernando P.; Elguero, José; Fresno, Nieves; Hernandez-Folgado, Laura; García-Granda, Santiago; Menéndez-Taboada, Laura; Pérez-Fernández, Ruth; Reviriego, Felipe; Vázquez-Viñuela, Lucia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 8
• Pages of publication: 2384
• a: 13.0325 ± 0.0006 Å
• b: 15.3958 ± 0.0015 Å
• c: 6.1563 ± 0.0003 Å
• α: 90°
• β: 99.558 ± 0.005°
• γ: 90°
• Cell volume: 1218.09 ± 0.15 ų
• Cell temperature: 293 ± 0.2 K
• Ambient diffraction temperature: 293 ± 0.2 K
• Number of distinct elements: 4
• 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: 0.0676
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No