Information card for entry 4026374

Structure parameters

• Formula: C18 H38 F N O
• Calculated formula: C18 H38 F N O
• SMILES: F[C@H]([C@@H](N)CO)CCCCCCCCCCCCCCC
• Title of publication: Ring-Opening Hydrofluorination of 2,3- and 3,4-Epoxy Amines by HBF4.OEt2: Application to the Asymmetric Synthesis of (S,S)-3-Deoxy-3-fluorosafingol
• Authors of publication: Alexander J. Cresswell; Stephen G. Davies; James A. Lee; Melloney J. Morris; Paul M. Roberts; James E. Thomson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4617 - 4627
• a: 5.73792 ± 0.00011 Å
• b: 7.6761 ± 0.0002 Å
• c: 42.7479 ± 0.0009 Å
• α: 90°
• β: 90.9711 ± 0.0018°
• γ: 90°
• Cell volume: 1882.55 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9582
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No