Information card for entry 4035480

Structure parameters

• Chemical name: '2,6-Di-O-(4-iodobenzoyl)-myo-inositol 1,3,5-orthoformate'
• Formula: C21 H16 I2 O8
• Calculated formula: C21 H16 I2 O8
• SMILES: C12[C@@H]([C@H]3C([C@@H]([C@H]1OC(=O)c1ccc(cc1)I)OC(O2)O3)O)OC(=O)c1ccc(cc1)I.C12[C@H]([C@@H]3C([C@H]([C@@H]1OC(=O)c1ccc(cc1)I)OC(O2)O3)O)OC(=O)c1ccc(cc1)I
• 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: 6.8984 ± 0.0012 Å
• b: 36.23 ± 0.007 Å
• c: 8.3985 ± 0.0015 Å
• α: 90°
• β: 96.013 ± 0.003°
• γ: 90°
• Cell volume: 2087.5 ± 0.7 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• 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: 0.0353
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No