Information card for entry 2017895

Structure parameters

• Chemical name: (6aS,9S,10aR)-11,11-dimethyl-5,5-dioxo-2,3,8,9-tetrahydro-6<i>H</i>-6a,9- methanooxazaolo[2,3-<i>i</i>][2,1]benzisothiazol-10(7<i>H</i>)-one
• Formula: C12 H17 N O4 S
• Calculated formula: C12 H17 N O4 S
• SMILES: O1CCN2S(=O)(=O)C[C@]34CC[C@H](C(=O)[C@@]123)C4(C)C
• Title of publication: Four novel spirooxazacamphorsultam derivatives
• Authors of publication: Wilke, Burkhardt I.; Goodenough, Angela K.; Bausch, Cory C.; Cline, Erika N.; Abrams, M. Leigh; Fayer, Effrat L.; Swenson, Dale C.; Cermak, Diana M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o600 - o605
• a: 7.7873 ± 0.0009 Å
• b: 7.1895 ± 0.0008 Å
• c: 11.1111 ± 0.0012 Å
• α: 90°
• β: 99.274 ± 0.005°
• γ: 90°
• Cell volume: 613.94 ± 0.12 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 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: 0.0373
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes