Information card for entry 4035479

Structure parameters

• Chemical name: '2-O-tosyl-6-O-benzoyl-myo-inositol 1,3,5-orthoformate'
• Formula: C21 H20 O9 S
• Calculated formula: C21 H20 O9 S
• SMILES: S(=O)(=O)(O[C@H]1[C@H]2O[C@H]3O[C@@H]1[C@@H](O)[C@H](O3)[C@H]2OC(=O)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(O[C@@H]1[C@@H]2O[C@@H]3O[C@H]1[C@H](O)[C@@H](O3)[C@@H]2OC(=O)c1ccccc1)c1ccc(cc1)C
• Title of publication: Correlation of Intermolecular Acyl Transfer Reactivity with Noncovalent Lattice Interactions in Molecular Crystals: Toward Prediction of Reactivity of Organic Molecules in the Solid State.
• Authors of publication: Krishnaswamy, Shobhana; Shashidhar, Mysore S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3952 - 3959
• a: 11.626 ± 0.005 Å
• b: 12.534 ± 0.005 Å
• c: 13.719 ± 0.006 Å
• α: 90°
• β: 95.573 ± 0.007°
• γ: 90°
• Cell volume: 1989.7 ± 1.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No