Information card for entry 2222091

Structure parameters

• Chemical name: 4,5,6-Tri-<i>O</i>-acetyl-2,3-di-<i>S</i>-ethyl-2,3-dithio-D-allose diethyl dithioacetal
• Formula: C20 H36 O6 S4
• Calculated formula: C20 H36 O6 S4
• SMILES: CCS[C@@H]([C@H](C(SCC)SCC)SCC)[C@@H]([C@H](OC(=O)C)COC(=O)C)OC(=O)C
• Title of publication: 4,5,6-Tri-<i>O</i>-acetyl-2,3-di-<i>S</i>-ethyl-2,3-dithio-<small>D</small>-allose diethyl dithioacetal
• Authors of publication: Xi, Xiao-Dong; Shi, Da-Xin; Li, Hui; Li, Yun-Zheng; Wu, Qin-Pei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1227
• a: 8.3395 ± 0.0012 Å
• b: 16.726 ± 0.002 Å
• c: 9.2027 ± 0.0014 Å
• α: 90°
• β: 95.772 ± 0.005°
• γ: 90°
• Cell volume: 1277.1 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes