Information card for entry 4027435

Structure parameters

• Formula: C20 H24 B Cl3 F5 N O
• Calculated formula: C20 H24 B Cl3 F5 N O
• SMILES: ClC(Cl)Cl.F[C@H]1[C@H](O)[C@H]([NH+](Cc2ccccc2)Cc2ccccc2)CC1.[B](F)(F)(F)[F-].ClC(Cl)Cl.F[C@@H]1[C@@H](O)[C@@H]([NH+](Cc2ccccc2)Cc2ccccc2)CC1.[B](F)(F)(F)[F-]
• 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: 15.0623 ± 0.0003 Å
• b: 9.4128 ± 0.0002 Å
• c: 17.4909 ± 0.0004 Å
• α: 90°
• β: 110.578 ± 0.0009°
• γ: 90°
• Cell volume: 2321.6 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.0886
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for all reflections: 0.1855
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No