Information card for entry 1555569

Structure parameters

• Formula: C13 H15 Cl F5 N O2
• Calculated formula: C13 H15 Cl F5 N O2
• SMILES: Fc1c([C@@H]2[NH2+]CCC[C@@H]2OCOC)c(F)c(F)c(F)c1F.[Cl-]
• 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: 14.84 ± 0.0017 Å
• b: 6.9273 ± 0.0007 Å
• c: 15.2459 ± 0.0018 Å
• α: 90°
• β: 109.128 ± 0.003°
• γ: 90°
• Cell volume: 1480.8 ± 0.3 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No