Information card for entry 2019328

Structure parameters

• Chemical name: 6-<i>tert</i>-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene 2,2-dioxide
• Formula: C9 H15 N O3 S
• Calculated formula: C9 H15 N O3 S
• SMILES: O=S1(=O)OCCC(=C2N1C2)C(C)(C)C
• Title of publication: An unusual methylene aziridine refined inP21/cand the nonstandard settingP21/n
• Authors of publication: Feast, George C.; Haestier, James; Page, Lee W.; Robertson, Jeremy; Thompson, Amber L.; Watkin, David J.
• Journal of publication: Acta Crystallographica Section C Crystal Structure Communications
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o635 - 8
• a: 13.8593 ± 0.0003 Å
• b: 10.5242 ± 0.0002 Å
• c: 14.8044 ± 0.0004 Å
• α: 90°
• β: 92.0014 ± 0.0007°
• γ: 90°
• Cell volume: 2158.02 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections: 0.1232
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9387
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No