Information card for entry 2003790

Structure parameters

• Formula: C8 H16 O4 S
• Calculated formula: C8 H16 O4 S
• SMILES: S1(=O)(=O)OCC(CO1)(C)C(C)(C)C
• Title of publication: 5-<i>tert</i>-Butyl-5-methyl-1,3,2-dioxathiane 2,2-Dioxide
• Authors of publication: Hellier, D. G.; Motevalli, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1701 - 1703
• a: 11.679 ± 0.001 Å
• b: 11.31 ± 0.001 Å
• c: 7.847 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1036.51 ± 0.18 ų
• Cell temperature: 238 ± 5 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: 0.0257
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for all reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.057
• Goodness-of-fit parameter for all reflections: 1.011
• Goodness-of-fit parameter for significantly intense reflections: 1.017
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No