Information card for entry 2019698

Structure parameters

• Common name: myo inositol
• Chemical name: 2,4(6)-Di-<i>O</i>-benzoyl-<i>myo</i>-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: Correlation of the solid-state reactivities of racemic 2,4(6)-di-<i>O</i>-benzoyl-<i>myo</i>-inositol 1,3,5-orthoformate and its 4,4'-bipyridine cocrystal with their crystal structures
• Authors of publication: Tamboli, Majid I.; Bahadur, Vir; Gonnade, Rajesh G.; Shashidhar, Mysore S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 1040 - 1045
• a: 16.6753 ± 0.0007 Å
• b: 9.8281 ± 0.0005 Å
• c: 22.4931 ± 0.001 Å
• α: 90°
• β: 90.747 ± 0.002°
• γ: 90°
• Cell volume: 3686 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0893
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes