Information card for entry 4023783

Structure parameters

• Formula: C17 H14 F2 N2 O2
• Calculated formula: C17 H14 F2 N2 O2
• SMILES: O=C1N(Nc2c(F)ccc(F)c2)C(CC(=O)C)c2ccccc12
• 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: 20.538 ± 0.0004 Å
• b: 7.689 ± 0.0002 Å
• c: 20.061 ± 0.0004 Å
• α: 90°
• β: 111.509 ± 0.0014°
• γ: 90°
• Cell volume: 2947.35 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1614
• 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