Information card for entry 4027438

Structure parameters

• Formula: C13 H18 F N O
• Calculated formula: C13 H18 F N O
• SMILES: F[C@H]1[C@H](O)[C@H](NCc2ccccc2)CCC1.F[C@@H]1[C@@H](O)[C@@H](NCc2ccccc2)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: 12.5153 ± 0.0004 Å
• b: 5.484 ± 0.0002 Å
• c: 17.6551 ± 0.0005 Å
• α: 90°
• β: 103.719 ± 0.0013°
• γ: 90°
• Cell volume: 1177.17 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0499
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections: 0.103
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No