Information card for entry 7204101

Structure parameters

• Chemical name: racemic 2,6-di-O-benzoyl-4-O-methanesulfonyl-myo-inositol-1,3,5-orthoformate
• Formula: C22 H20 O10 S
• Calculated formula: C22 H20 O10 S
• SMILES: S(=O)(=O)(OC1[C@@H]2OC3OC([C@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O3)C.S(=O)(=O)(OC1[C@H]2OC3OC([C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O3)C
• Title of publication: Silver(i) oxide–silver halide mediated alcoholysis of O-benzoyl-myo-inositol 1,3,5-orthoformates: intramolecular assistance by the sulfonyl group
• Authors of publication: Praveen, Thoniyot; Das, Tanya; Sureshan, Kana M.; Shashidhar, Mysore S.; Samanta, Uttamkumar; Pal, Debnath; Chakrabarti, Pinak
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 2
• Pages of publication: 358
• a: 8.86 ± 0.003 Å
• b: 11.53 ± 0.004 Å
• c: 12.079 ± 0.004 Å
• α: 109.205 ± 0.005°
• β: 105.285 ± 0.005°
• γ: 102.015 ± 0.005°
• Cell volume: 1063.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No