Information card for entry 7125247

Structure parameters

• Formula: C16 H17 N O2 S
• Calculated formula: C16 H17 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: 7.3082 ± 0.0002 Å
• b: 12.667 ± 0.0004 Å
• c: 7.9739 ± 0.0003 Å
• α: 90°
• β: 102.802 ± 0.003°
• γ: 90°
• Cell volume: 719.82 ± 0.04 ų
• Cell temperature: 100.5 ± 0.6 K
• Ambient diffraction temperature: 100.5 ± 0.6 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No