Information card for entry 4023784

Structure parameters

• Formula: C12 H10 F3 N3 O
• Calculated formula: C12 H10 F3 N3 O
• SMILES: FC(F)(F)CNN1C(c2c(cccc2)C1=O)CC#N
• Title of publication: Regioselective Synthesis of N-Aminoisoindolones and Mono-N- and Di-N,N'-substituted Phthalazones Utilizing Hydrazine Nucleophiles in a Palladium-Catalyzed Three-Component Cascade Process
• Authors of publication: Ronald Grigg; Visuvanathar Sridharan; Mufakhrul Shah; Simon Mutton; Colin Kilner; David MacPherson; Peter Milner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8352 - 8356
• a: 6.828 ± 0.0002 Å
• b: 8.565 ± 0.0002 Å
• c: 11.405 ± 0.0004 Å
• α: 111.446 ± 0.0012°
• β: 90.298 ± 0.0012°
• γ: 103.166 ± 0.0018°
• Cell volume: 601.6 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No