Information card for entry 1545439

Structure parameters

• Formula: C20 H27 N3 O2
• Calculated formula: C20 H27 N3 O2
• SMILES: O(C(=O)c1ccc(C2=NC(=NC(C)(C)C)C(NC(C)(C)C)=C2)cc1)C
• Title of publication: Palladium-Catalyzed Double-Isocyanide Insertion via Oxidative N-O Cleavage of Acetyl Oximes: Syntheses of 2H-Pyrrol-2-imines.
• Authors of publication: Senadi, Gopal Chandru; Lu, Ting-Yi; Dhandabani, Ganesh Kumar; Wang, Jeh-Jeng
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1172 - 1175
• a: 10.5287 ± 0.0007 Å
• b: 13.0679 ± 0.0008 Å
• c: 14.2874 ± 0.0008 Å
• α: 90°
• β: 95.724 ± 0.002°
• γ: 90°
• Cell volume: 1956 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1021
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No