Information card for entry 4035482

Structure parameters

• Chemical name: '2-O-(4-toluoyl)myo-inositol 1,3,5-orthoformate'
• Formula: C15 H16 O7
• Calculated formula: C15 H16 O7
• SMILES: O1C2O[C@H]3[C@H](O)C(O2)[C@H](O)[C@@H]1C3OC(=O)c1ccc(cc1)C
• Title of publication: Correlation of Intermolecular Acyl Transfer Reactivity with Noncovalent Lattice Interactions in Molecular Crystals: Toward Prediction of Reactivity of Organic Molecules in the Solid State.
• Authors of publication: Krishnaswamy, Shobhana; Shashidhar, Mysore S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3952 - 3959
• a: 27.213 ± 0.004 Å
• b: 7.7759 ± 0.0012 Å
• c: 6.5598 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1388.1 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No