Information card for entry 4027439

Structure parameters

• Formula: C27 H29 F N2 O4
• Calculated formula: C27 H29 F N2 O4
• SMILES: F[C@@H](CCC)[C@H](OC(=O)c1ccc(N(=O)=O)cc1)CN(Cc1ccccc1)Cc1ccccc1.F[C@H](CCC)[C@@H](OC(=O)c1ccc(N(=O)=O)cc1)CN(Cc1ccccc1)Cc1ccccc1
• 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: 8.0438 ± 0.0002 Å
• b: 10.6147 ± 0.0002 Å
• c: 14.3517 ± 0.0003 Å
• α: 79.2464 ± 0.001°
• β: 84.2125 ± 0.001°
• γ: 87.7064 ± 0.0008°
• Cell volume: 1197.45 ± 0.05 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: 0.0447
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9809
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No