Information card for entry 7125245

Structure parameters

• Formula: C14 H20 F N O2 S
• Calculated formula: C14 H20 F N O2 S
• Title of publication: Achieving regio- and stereo-control in the fluorination of aziridines under acidic conditions.
• Authors of publication: Okoromoba, Otome E.; Li, Zhou; Robertson, Nicole; Mashuta, Mark S.; Couto, Uenifer R.; Tormena, Cláudio F; Xu, Bo; Hammond, Gerald B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 91
• Pages of publication: 13353 - 13356
• a: 7.9327 ± 0.00019 Å
• b: 9.5312 ± 0.0002 Å
• c: 19.6547 ± 0.0005 Å
• α: 90°
• β: 100.885 ± 0.002°
• γ: 90°
• Cell volume: 1459.32 ± 0.06 ų
• Cell temperature: 99.9 ± 0.1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No