Information card for entry 7111504

Structure parameters

• Common name: Compound 14
• Formula: C16 H17 N O2 S
• Calculated formula: C16 H17 N O2 S
• SMILES: N1([C@H](c2ccccc2)C)[C@@H](S(=O)(=O)c2ccccc2)C1
• Title of publication: Expedient synthesis of substituted (S)-N-(?-methylbenzyl)aziridines
• Authors of publication: Bew, Sean P.; Hughes, David L.; Savic, Vladimir; Soapi, Katy M.; Wilson, Martin A.
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 33
• Pages of publication: 3513 - 3515
• a: 8.587 ± 0.003 Å
• b: 11.452 ± 0.002 Å
• c: 15.08 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1482.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0397
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No