Information card for entry 4116721

Structure parameters

• Chemical name: (±)-2,4-di-O-benzoyl-myo-inositol-1,3,5-orthoformate
• Formula: C21 H18 O8
• Calculated formula: C21 H18 O8
• SMILES: O1C2[C@@H](OC(=O)c3ccccc3)[C@H]3OC1O[C@H](C3O)[C@@H]2OC(=O)c1ccccc1.O1C2[C@H](OC(=O)c3ccccc3)[C@@H]3OC1O[C@@H](C3O)[C@H]2OC(=O)c1ccccc1
• Title of publication: Reactivity Controlled by Lattice Interactions in Crystal: Intermolecular Acyl Transfer in (\±)-2,4-Di-O-benzoyl-myo-inositol 1,3,5-Orthoformate
• Authors of publication: Thoniyot Praveen; Uttamkumar Samanta; Tanya Das; Mysore S. Shashidhar; Pinak Chakrabarti
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 3842 - 3845
• a: 16.674 ± 0.005 Å
• b: 9.822 ± 0.002 Å
• c: 22.533 ± 0.005 Å
• α: 90°
• β: 90.7 ± 0.02°
• γ: 90°
• Cell volume: 3690 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0928
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections: 0.1935
• Weighted residual factors for significantly intense reflections: 0.1775
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for significantly intense reflections: 1.269
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No