Information card for entry 2007671

Structure parameters

• Chemical name: 2-O-benzoyl-myo-inositol-1,3,5-orthoformate
• Formula: C14 H14 O7
• Calculated formula: C14 H14 O7
• SMILES: O1[C@@H]2C(OC(=O)c3ccccc3)[C@@H]3OC1OC([C@@H]3O)[C@H]2O
• Title of publication: 2-<i>O</i>-Benzoyl-<i>myo</i>-inositol-1,3,5-orthoformate
• Authors of publication: Samanta, Uttamkumar; Puranik, Vedavati G.; Chakrabarti, Pinak; Thoniyot, Praveen; Shashidhar, Mysore S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1289 - 1291
• a: 6.184 ± 0.002 Å
• b: 17.787 ± 0.004 Å
• c: 11.746 ± 0.002 Å
• α: 90°
• β: 91.65 ± 0.02°
• γ: 90°
• Cell volume: 1291.5 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections: 0.2223
• Weighted residual factors for significantly intense reflections: 0.2115
• Goodness-of-fit parameter for all reflections: 1.082
• Goodness-of-fit parameter for significantly intense reflections: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No