Information card for entry 4517024

Structure parameters

• Formula: C32 H34 F3 N3 O3
• Calculated formula: C32 H34 F3 N3 O3
• SMILES: Fc1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(=C2)C(C)(C)C)/C(N(=O)=O)=C2\N(CCN2)Cc2ccc(F)cc2F)cc1
• Title of publication: Synthesis of Quinone Methide Substituted Neonicotinoid Derivatives via 1,6-Conjugate Addition of N-Benzyl Nitro Ketene Aminals with para-Quinone Methides Accompanying Oxidation
• Authors of publication: Wang, Bao-Qu; Luo, Qin; Xiao, Qiang; Lin, Jun; Yan, Sheng-Jiao
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 8382
• a: 13.96 ± 0.003 Å
• b: 19.71 ± 0.004 Å
• c: 15.38 ± 0.003 Å
• α: 90°
• β: 116.32 ± 0.003°
• γ: 90°
• Cell volume: 3793.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1856
• Residual factor for significantly intense reflections: 0.1233
• Weighted residual factors for significantly intense reflections: 0.4162
• Weighted residual factors for all reflections included in the refinement: 0.4529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No