Information card for entry 2223990

Structure parameters

• Chemical name: 3-Hydroxy-3-nitromethylindolin-2-one
• Formula: C9 H8 N2 O4
• Calculated formula: C9 H8 N2 O4
• SMILES: N1c2c(C(CN(=O)=O)(C1=O)O)cccc2
• Title of publication: 3-Hydroxy-3-nitromethylindolin-2-one
• Authors of publication: Tang, Ying; Chen, Gang; Zhang, Jie; Chen, Shijun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2597
• a: 10.515 ± 0.002 Å
• b: 7.3736 ± 0.0014 Å
• c: 23.261 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1803.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes