Information card for entry 2005621

Structure parameters

• Chemical name: N-p-toluenesulfonylaziridine-(2S)-carboxylic acid tert-butyl ester
• Formula: C14 H19 N O4 S
• Calculated formula: C14 H19 N O4 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1C[C@H]1C(=O)OC(C)(C)C
• Title of publication: A Sulfonyl-Substituted Aziridine
• Authors of publication: Clegg, W.; Heath, S. L.; Horsburgh, L.; Jackson, R. F. W.; Wood, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2779 - 2781
• a: 5.9653 ± 0.0007 Å
• b: 13.45 ± 0.002 Å
• c: 18.63 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1494.7 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0272
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.0674
• Goodness-of-fit parameter for all reflections: 1.062
• Goodness-of-fit parameter for significantly intense reflections: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No