Information card for entry 4027432

Structure parameters

• Formula: C20 H24 F N O
• Calculated formula: C20 H24 F N O
• SMILES: F[C@@H]1[C@@H](O)[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCC1.F[C@H]1[C@H](O)[C@H](N(Cc2ccccc2)Cc2ccccc2)CCC1
• 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: 5.6912 ± 0.0001 Å
• b: 11.144 ± 0.0003 Å
• c: 12.9653 ± 0.0004 Å
• α: 85.9331 ± 0.0012°
• β: 84.5582 ± 0.0012°
• γ: 87.1641 ± 0.0016°
• Cell volume: 815.77 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1348
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No