Information card for entry 2239311

Structure parameters

• Chemical name: {(3a<i>R</i>,5<i>S</i>,6<i>R</i>,6a<i>R</i>)-5-[(<i>R</i>)-1,2-Dihydroxyethyl]-2,2-dimethyltetrahydrofuro[2,3-<i>d</i>][1,3]dioxol-6-yl}methyl methanesulfonate
• Formula: C11 H20 O8 S
• Calculated formula: C11 H20 O8 S
• SMILES: OC[C@H]([C@H]1O[C@H]2[C@@H]([C@@H]1COS(=O)(=O)C)OC(O2)(C)C)O
• Title of publication: {(3a<i>R</i>,5<i>S</i>,6<i>R</i>,6a<i>R</i>)-5-[(<i>R</i>)-1,2-Dihydroxyethyl]-2,2-dimethyltetrahydrofuro[2,3-<i>d</i>][1,3]dioxol-6-yl}methyl methanesulfonate
• Authors of publication: Rjabovs, Vitālijs; Mishnev, Anatoly; Kiselovs, Glebs; Turks, Māris
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o524 - o525
• a: 5.5794 ± 0.0001 Å
• b: 15.6118 ± 0.0003 Å
• c: 8.0653 ± 0.0002 Å
• α: 90°
• β: 98.913 ± 0.001°
• γ: 90°
• Cell volume: 694.04 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes