Information card for entry 2017194

Structure parameters

• Chemical name: 4,6-di-<i>O</i>-acetyl-2-<i>O</i>-tosyl-<i>myo</i>-inositol 1,3,5-orthobenzoate
• Formula: C24 H24 O10 S
• Calculated formula: C24 H24 O10 S
• SMILES: S(=O)(=O)(OC1[C@H]2OC3(O[C@@H]1[C@@H](OC(=O)C)C(O3)[C@H]2OC(=O)C)c1ccccc1)c1ccc(cc1)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: 12.3019 ± 0.0014 Å
• b: 8.2155 ± 0.001 Å
• c: 23.551 ± 0.003 Å
• α: 90°
• β: 91.306 ± 0.002°
• γ: 90°
• Cell volume: 2379.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0818
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes