Information card for entry 1517217

Structure parameters

• Formula: C22 H18 N2 O3
• Calculated formula: C22 H18 N2 O3
• SMILES: O=N(Cc1ccc(N(=O)=O)cc1)=C(/C=C/c1ccccc1)c1ccccc1
• Title of publication: Efficient Synthesis of N-Alkylated α,β-Unsaturated Ketonitrones via Cu-Catalyzed Rearrangement.
• Authors of publication: Nakamura, Itaru; Onuma, Toshiki; Kanazawa, Ryo; Nishigai, Yuki; Terada, Masahiro
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 4198 - 4200
• a: 14.0236 ± 0.0014 Å
• b: 6.7864 ± 0.0007 Å
• c: 19.674 ± 0.002 Å
• α: 90°
• β: 104.499 ± 0.007°
• γ: 90°
• Cell volume: 1812.7 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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 significantly intense reflections: 0.0381
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No