Information card for entry 1520675

Structure parameters

• Chemical name: 3-imino-2-phenethylisoindolin-1-one
• Formula: C16 H14 N2 O
• Calculated formula: C16 H14 N2 O
• SMILES: O=C1N(CCc2ccccc2)C(=N)c2ccccc12
• Title of publication: Pd(ii)-catalyzed remote regiodivergent ortho- and meta-C‒H functionalizations of phenylethylamines
• Authors of publication: Li, Shangda; Ji, Huafang; Cai, Lei; Li, Gang
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5595
• a: 13.4616 ± 0.0003 Å
• b: 4.959 ± 0.0001 Å
• c: 19.7696 ± 0.0005 Å
• α: 90°
• β: 93.71 ± 0.002°
• γ: 90°
• Cell volume: 1316.98 ± 0.05 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No