Information card for entry 2240336

Structure parameters

• Chemical name: [(2<i>R</i>,3<i>R</i>,4<i>S</i>)-3,4-Bis(acetyloxy)-5-iodo-3,4-dihydro-2<i>H</i>-pyran-2-yl]methyl acetate
• Formula: C12 H15 I O7
• Calculated formula: C12 H15 I O7
• SMILES: IC1=CO[C@@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)COC(=O)C
• Title of publication: Crystal structure of [(2<i>R</i>,3<i>R</i>,4<i>S</i>)-3,4-bis(acetyloxy)-5-iodo-3,4-dihydro-2<i>H</i>-pyran-2-yl]methyl acetate
• Authors of publication: Zukerman-Schpector, Julio; Caracelli, Ignez; Stefani, Hélio A.; Shamim, Anwar; Tiekink, Edward R.T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: o53 - o54
• a: 7.9048 ± 0.0002 Å
• b: 8.7521 ± 0.0002 Å
• c: 22.7094 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1571.12 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes