Information card for entry 2209129

Structure parameters

• Chemical name: (1R,2R,4S,5S)-1,2,4,8,8-pentamethyl-3-thiabicyclo[3.2.1]octane 3,3-dioxide
• Formula: C12 H22 O2 S
• Calculated formula: C12 H22 O2 S
• SMILES: [C@]12([C@@H](C)S(=O)(=O)[C@H]([C@@H](CC1)C2(C)C)C)C
• Title of publication: (1<i>R</i>,2<i>R</i>,4<i>S</i>,5<i>S</i>)-1,2,4,8,8-Pentamethyl-3-thiabicyclo[3.2.1]octane 3,3-dioxide
• Authors of publication: Xin-Liang Li; Yuan Gui; Kun Huang; Yi-Zhi Li; Zhi-Zhen Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2411 - o2412
• a: 7.9967 ± 0.0006 Å
• b: 10.6591 ± 0.0008 Å
• c: 14.5696 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1241.88 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes