Information card for entry 2211002

Structure parameters

• Chemical name: 4/6-O-(para-toluenesulfonyl)-myo-inositol
• Formula: C13 H18 O8 S
• Calculated formula: C13 H18 O8 S
• SMILES: OC1[C@H](O)[C@H](O)C(OS(=O)(=O)c2ccc(cc2)C)[C@H](O)[C@H]1O.OC1[C@@H](O)[C@@H](O)C(OS(=O)(=O)c2ccc(cc2)C)[C@@H](O)[C@@H]1O
• Title of publication: 4/6-<i>O</i>-(<i>p</i>-Tolylsulfonyl)-<i>myo</i>-inositol
• Authors of publication: Daniellou, Richard; Quail, J. Wilson; Palmer, David R.J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4880 - o4881
• a: 21.3935 ± 0.0004 Å
• b: 6.706 ± 0.0001 Å
• c: 10.1986 ± 0.0002 Å
• α: 90°
• β: 90.938 ± 0.001°
• γ: 90°
• Cell volume: 1462.94 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes