Information card for entry 2017193

Structure parameters

• Chemical name: 4,6-di-<i>O</i>-acetyl-2-<i>O</i>-tosyl-<i>myo</i>-inositol 1,3,5-orthoformate
• Formula: C18 H20 O10 S
• Calculated formula: C18 H20 O10 S
• SMILES: CC(=O)O[C@@H]1[C@H]2O[C@H]3O[C@@H]1[C@H]([C@@H]([C@@H]2OS(=O)(=O)c1ccc(cc1)C)O3)OC(=O)C
• Title of publication: Dipolar S=O···C=O and C—H···O interactions in the molecular organization of 4,6-di-<i>O</i>-acetyl-2-<i>O</i>-tosyl-<i>myo</i>-inositol 1,3,5-orthoesters
• Authors of publication: Manoj, K.; Gonnade, R. G.; Bhadbhade, M. M.; Shashidhar, M. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o335 - o338
• a: 8.5756 ± 0.0006 Å
• b: 11.0381 ± 0.0008 Å
• c: 11.2005 ± 0.0008 Å
• α: 100.426 ± 0.001°
• β: 103.123 ± 0.001°
• γ: 99.66 ± 0.001°
• Cell volume: 991.04 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes