Information card for entry 1555567

Structure parameters

• Chemical name: (3-(Methoxymethoxy)-2-(Perfluorophenyl)Piperidin-1-yl)(4-Nitrophenyl)Methanone
• Formula: C20 H17 F5 N2 O5
• Calculated formula: C20 H17 F5 N2 O5
• SMILES: Fc1c([C@@H]2N(C(=O)c3ccc(N(=O)=O)cc3)CCC[C@H]2OCOC)c(F)c(F)c(F)c1F
• Title of publication: SnAP-eX Reagents for the Synthesis of Exocyclic 3-Amino- and 3-Alkoxypyrrolidines and Piperidines from Aldehydes.
• Authors of publication: Luescher, Michael U.; Bode, Jeffrey W.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2652 - 2655
• a: 5.76 ± 0.0006 Å
• b: 42.882 ± 0.004 Å
• c: 8.034 ± 0.0008 Å
• α: 90°
• β: 94.022 ± 0.003°
• γ: 90°
• Cell volume: 1979.5 ± 0.3 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0478
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No