Information card for entry 4083731

Structure parameters

• Formula: C19 H26 N2 O2
• Calculated formula: C19 H26 N2 O2
• SMILES: O1/C(=N\C(C)(C)CC(C)(C)C)c2ccccc2C1(OCC)C#N
• Title of publication: New Entry to the Synthesis of α-Iminonitriles by Lewis Acid Mediated Isomerization of Cyano-Substituted Iminoisobenzofurans Prepared by Palladium-Catalyzed Three-Component Coupling of Arynes, Isocyanides, and Cyanoformates
• Authors of publication: Li, Jing; Noyori, Shintaro; Nakajima, Kiyohiko; Nishihara, Yasushi
• Journal of publication: Organometallics
• Year of publication: 2014
• Pages of publication: 140623114450000
• a: 16.657 ± 0.0003 Å
• b: 8.0848 ± 0.0002 Å
• c: 27.9824 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3768.35 ± 0.13 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No