Information card for entry 1545438

Structure parameters

• Formula: C12 H9 N O2
• Calculated formula: C12 H9 N O2
• SMILES: O=C1NC2=C(C1=O)CCc1c2cccc1
• 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: 7.519 ± 0.0006 Å
• b: 8.0121 ± 0.0006 Å
• c: 15.9597 ± 0.0011 Å
• α: 90°
• β: 103.624 ± 0.007°
• γ: 90°
• Cell volume: 934.41 ± 0.12 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: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.2025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No