Information card for entry 4037056

Structure parameters

• Formula: C19 H16 N2 O
• Calculated formula: C19 H16 N2 O
• SMILES: O=C1N(c2c3ncccc3ccc2)Cc2c1c(cc(c2)C)C
• Title of publication: Copper-Catalyzed Intramolecular Benzylic C-H Amination for the Synthesis of Isoindolinones.
• Authors of publication: Yamamoto, Chiaki; Takamatsu, Kazutaka; Hirano, Koji; Miura, Masahiro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7675 - 7684
• a: 8.2512 ± 0.001 Å
• b: 8.4759 ± 0.001 Å
• c: 10.485 ± 0.012 Å
• α: 94.945 ± 0.014°
• β: 98.272 ± 0.017°
• γ: 96.801 ± 0.012°
• Cell volume: 716.6 ± 0.8 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No