Information card for entry 7204100

Structure parameters

• Chemical name: racemic 2,6-di-O-benzoyl-4-O-methyl-myo-inositol-1,3,5-orthoformate
• Formula: C22 H20 O8
• Calculated formula: C22 H20 O8
• SMILES: C12[C@H]([C@@H]3C([C@H]([C@@H]1OC(=O)c1ccccc1)OC(O2)O3)OC)OC(=O)c1ccccc1.C12[C@H]([C@H]3C([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(O2)O3)OC)OC(=O)c1ccccc1
• 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: 10.442 ± 0.004 Å
• b: 14.706 ± 0.006 Å
• c: 14.775 ± 0.006 Å
• α: 118.136 ± 0.006°
• β: 90.39 ± 0.007°
• γ: 90.057 ± 0.006°
• Cell volume: 2000.7 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No