Information card for entry 2218172

Structure parameters

• Chemical name: (<i>S</i>)-(-)-Methyl 2-(<i>p</i>-tolylsulfonyloxy)propanoate
• Formula: C11 H14 O5 S
• Calculated formula: C11 H14 O5 S
• SMILES: S(=O)(=O)(O[C@@H](C)C(=O)OC)c1ccc(C)cc1
• Title of publication: (<i>S</i>)-(‒)-Methyl 2-(<i>p</i>-tolylsulfonyloxy)propanoate
• Authors of publication: Chen, Wei; Liu, Shan; Chu, Qing-Yan; Luo, Wei; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o864
• a: 7.489 ± 0.0015 Å
• b: 10.15 ± 0.002 Å
• c: 17.362 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1319.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes