Information card for entry 2204164

Structure parameters

• Chemical name: cis-(1RS,3RS)-2-Methoxymethyl-1,3-dithiane 1,3-dioxide
• Formula: C6 H12 O3 S2
• Calculated formula: C6 H12 O3 S2
• SMILES: S1(=O)C(S(=O)CCC1)COC
• Title of publication: <i>cis</i>-(1<i>RS</i>,3<i>RS</i>)-2-Methoxymethyl-1,3-dithiane 1,3-dioxide
• Authors of publication: Gültekin, Zeynep; Bayrak, Hacer; Frey, Wolfgang; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1624 - o1626
• a: 7.8086 ± 0.0012 Å
• b: 10.3018 ± 0.0018 Å
• c: 10.8659 ± 0.0012 Å
• α: 90°
• β: 92.528 ± 0.01°
• γ: 90°
• Cell volume: 873.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes