Information card for entry 2238959

Structure parameters

• Chemical name: 2,3-<i>O</i>-Isopropylidene-1-<i>O</i>-<i>p</i>-tolylsulfonylglycerol
• Formula: C13 H18 O5 S
• Calculated formula: C13 H18 O5 S
• SMILES: S(=O)(=O)(OCC1OC(OC1)(C)C)c1ccc(cc1)C
• Title of publication: 2,3-O-Isopropylidene-1-O-p-tolylsulfonylglycerol
• Authors of publication: Kuś, Piotr; Rojkiewicz, Marcin; Zięba, Grzegorz; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E Structure Reports Online
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1191
• a: 15.143 ± 0.002 Å
• b: 5.7297 ± 0.0009 Å
• c: 15.665 ± 0.002 Å
• α: 90°
• β: 90.385 ± 0.003°
• γ: 90°
• Cell volume: 1359.1 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No