Information card for entry 4027162

Structure parameters

• Formula: C14 H21 Cl F N
• Calculated formula: C14 H21 Cl F N
• SMILES: [Cl-].F[C@@H]1CCCC[C@H]1[NH2+][C@@H](C)c1ccccc1
• Title of publication: Synthesis of β-Fluoroamines by Lewis Base Catalyzed Hydrofluorination of Aziridines
• Authors of publication: Julia A. Kalow; Dana E. Schmitt; Abigail G. Doyle
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4177 - 4183
• a: 7.2538 ± 0.0003 Å
• b: 11.4105 ± 0.0006 Å
• c: 17.027 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1409.32 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No