Information card for entry 2206784

Structure parameters

• Chemical name: 6-Nitroquinolin-2(1H)-one
• Formula: C9 H6 N2 O3
• Calculated formula: C9 H6 N2 O3
• SMILES: c1(=O)ccc2c(ccc(c2)N(=O)=O)[nH]1
• Title of publication: 6-Nitroquinolin-2(1<i>H</i>)-one
• Authors of publication: Silva, Luiz Everson da; Joussef, Antonio C.; Foro, Sabine; Schmidt, Boris
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2992 - o2993
• a: 11.47 ± 0.002 Å
• b: 4.888 ± 0.0006 Å
• c: 15.065 ± 0.002 Å
• α: 90°
• β: 99.53 ± 0.01°
• γ: 90°
• Cell volume: 833 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.1066
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes