Information card for entry 2202904

Structure parameters

• Formula: C5 H10 O3 S2
• Calculated formula: C5 H10 O3 S2
• SMILES: S1(=O)CCS(=O)C1COC
• Title of publication: (1<i>RS</i>,3<i>RS</i>)-2-Methoxymethyl-1,3-dithiolane 1,3-dioxide
• Authors of publication: Özcan, Özlem; Gültekin, Zeynep; Frey, Wolfgang; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1541 - o1543
• a: 14.4429 ± 0.0019 Å
• b: 6.3787 ± 0.0008 Å
• c: 8.8867 ± 0.001 Å
• α: 90°
• β: 99.26 ± 0.014°
• γ: 90°
• Cell volume: 808.04 ± 0.18 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes