Information card for entry 4083730

Structure parameters

• Formula: C23 H28 N2 O2
• Calculated formula: C23 H28 N2 O2
• SMILES: O=C(OCC)c1c(c2ccccc2cc1)/C(=N/C(CC(C)(C)C)(C)C)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: 8.7662 ± 0.001 Å
• b: 9.9525 ± 0.001 Å
• c: 12.7874 ± 0.0013 Å
• α: 83.628 ± 0.003°
• β: 87.825 ± 0.003°
• γ: 74.482 ± 0.003°
• Cell volume: 1068.3 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.2341
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.2387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No