Information card for entry 7241704

Structure parameters

• Chemical name: (S)-2-Isopropyl-1-tosylaziridine
• Formula: C12 H17 N O2 S
• Calculated formula: C12 H17 N O2 S
• Title of publication: Basis set dependence of S[double bond, length as m-dash]O stretching frequencies and its consequences for IR and VCD spectra predictions.
• Authors of publication: Scholten, Kevin; Engelage, Elric; Merten, Christian
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 48
• Pages of publication: 27979 - 27986
• a: 6.27149 ± 0.0001 Å
• b: 13.8374 ± 0.0003 Å
• c: 14.1502 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1227.97 ± 0.04 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 0.1 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: 0.0325
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No