Information card for entry 2017912

Structure parameters

• Chemical name: (7aS,10S,11R,11aR)-12,12-dimethyl-6,6-dioxo-3,4,8,9,10,11-hexhydro- 7<i>H</i>-7a-methano- 2<i>H</i>-[1,3]oxazino[2,3-<i>i</i>][2,1]benzisothiazol-11-ol
• Formula: C13 H21 N O4 S
• Calculated formula: C13 H21 N O4 S
• SMILES: O1CCCN2S(=O)(=O)C[C@]34CC[C@H]([C@@H](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: 16.5474 ± 0.0018 Å
• b: 7.5668 ± 0.0009 Å
• c: 11.5945 ± 0.0013 Å
• α: 90°
• β: 115.376 ± 0.005°
• γ: 90°
• Cell volume: 1311.7 ± 0.3 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes