Information card for entry 2218767

Structure parameters

• Chemical name: 4-Chloro-3-fluoro-2-methylaniline‒pyrrolidine-2,5-dione (1/1)
• Formula: C11 H12 Cl F N2 O2
• Calculated formula: C11 H12 Cl F N2 O2
• SMILES: C1(=O)NC(=O)CC1.c1(c(ccc(c1C)N)Cl)F
• Title of publication: 4-Chloro-3-fluoro-2-methylaniline‒pyrrolidine-2,5-dione (1/1)
• Authors of publication: Mayes, Benjamin A.; McGarry, Patrick; Moussa, Adel; Watkin, David J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1355
• a: 7.3853 ± 0.0002 Å
• b: 7.439 ± 0.0002 Å
• c: 11.5571 ± 0.0004 Å
• α: 73.1036 ± 0.0013°
• β: 85.9336 ± 0.0012°
• γ: 71.3703 ± 0.0014°
• Cell volume: 575.53 ± 0.03 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for all reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8754
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes