Information card for entry 4116720

Structure parameters

• Chemical name: (±)-2-benzoyl-4-O-acetyl-myo-inositol-1,3,5-orthoformate
• Formula: C16 H16 O8
• Calculated formula: C16 H16 O8
• SMILES: O1[C@@H]2[C@H](OC(=O)c3ccccc3)[C@@H]3O[C@H]1O[C@@H]([C@@H]3O)[C@H]2OC(=O)C.O1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H]3O[C@@H]1O[C@H]([C@H]3O)[C@@H]2OC(=O)C
• 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: 8.37 ± 0.002 Å
• b: 9.473 ± 0.002 Å
• c: 9.755 ± 0.003 Å
• α: 101.29 ± 0.02°
• β: 102.87 ± 0.02°
• γ: 90.46 ± 0.02°
• Cell volume: 738.4 ± 0.3 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: 0.0502
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections: 0.1325
• Weighted residual factors for significantly intense reflections: 0.1296
• Goodness-of-fit parameter for all reflections: 1.057
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No