Information card for entry 4023785

Structure parameters

• Formula: C17 H16 N2 O3
• Calculated formula: C17 H16 N2 O3
• SMILES: O=C1N(C(c2ccccc12)CC(=O)OC)Nc1ccccc1
• 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: 11.2056 ± 0.0014 Å
• b: 11.5549 ± 0.0014 Å
• c: 13.4431 ± 0.0014 Å
• α: 86.045 ± 0.006°
• β: 68.651 ± 0.006°
• γ: 83.806 ± 0.006°
• Cell volume: 1610.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No