Information card for entry 2223827

Structure parameters

• Chemical name: 3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-5-yl)- 5-fluoro-3-hydroxy-1-methylindolin-2-one methanol hemisolvate
• Formula: C13.5 H15 F N4 O3.5
• Calculated formula: C13.5 H15 F N4 O3.5
• Title of publication: 3-(2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-5-yl)-5-fluoro-3-hydroxy-1-methylindolin-2-one methanol hemisolvate
• Authors of publication: Penthala, Narsimha Reddy; Reddy, Thirupathi Reddy Yerram; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2909 - o2910
• a: 14.3088 ± 0.0003 Å
• b: 10.79 ± 0.0002 Å
• c: 18.1286 ± 0.0005 Å
• α: 90°
• β: 107.676 ± 0.001°
• γ: 90°
• Cell volume: 2666.77 ± 0.11 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes