Information card for entry 4513747

Structure parameters

• Formula: C22 H13 F5 N4 O2
• Calculated formula: C22 H13 F5 N4 O2
• SMILES: O(C(=O)N[C@H]1C(N2[C@H](c3c(cccc3)C=C2)C1)(C#N)C#N)Cc1c(F)c(F)c(F)c(F)c1F
• Title of publication: Catalytic Asymmetric Inverse-Electron Demand 1,3-Dipolar Cycloaddition of Isoquinolinium Methylides with Enecarbamates by a ChiralN,N′-Dioxide/Ag(I) Complex
• Authors of publication: Xu, Yali; Liao, Yuting; Lin, Lili; Zhou, Yuhang; Li, Jun; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 589
• a: 7.91984 ± 0.00013 Å
• b: 7.77745 ± 0.00013 Å
• c: 16.8551 ± 0.0003 Å
• α: 90°
• β: 101.445 ± 0.0017°
• γ: 90°
• Cell volume: 1017.57 ± 0.03 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No