Information card for entry 4027440

Structure parameters

• Formula: C24 H26 F N O
• Calculated formula: C24 H26 F N O
• SMILES: F[C@H]([C@H](O)[C@@H](N(Cc1ccccc1)Cc1ccccc1)c1ccccc1)C.F[C@@H]([C@@H](O)[C@H](N(Cc1ccccc1)Cc1ccccc1)c1ccccc1)C
• Title of publication: Diastereodivergent Hydroxyfluorination of Cyclic and Acyclic Allylic Amines: Synthesis of 4-Deoxy-4-fluorophytosphingosines
• 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: 2012
• Journal volume: 77
• Pages of publication: 7262 - 7281
• a: 11.27558 ± 0.00011 Å
• b: 17.01873 ± 0.00018 Å
• c: 20.3064 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3896.72 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9959
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No