Information card for entry 2214881

Structure parameters

• Chemical name: 5-Fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2(3H)-one
• Formula: C9 H7 F N2 O4
• Calculated formula: C9 H7 F N2 O4
• SMILES: C1(=O)C(c2cc(ccc2N1)F)(CN(=O)=O)O
• Title of publication: 5-Fluoro-3-hydroxy-3-(nitromethyl)-1<i>H</i>-indol-2(3<i>H</i>)-one
• Authors of publication: Mohamed, Sharmarke; Barnett, Sarah A.; Tocher, Derek A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3577 - o3577
• a: 7.94 ± 0.0008 Å
• b: 15.7867 ± 0.0016 Å
• c: 7.298 ± 0.0008 Å
• α: 90°
• β: 105.536 ± 0.002°
• γ: 90°
• Cell volume: 881.35 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.039
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes