Information card for entry 2200054

Structure parameters

• Chemical name: (2R,3S,4S,5R)-4-Hydroxy-3-iodo-5-methyltetrahydro-2-furylmethyl benzoate
• Formula: C13 H15 I O4
• Calculated formula: C13 H15 I O4
• SMILES: I[C@@H]1[C@H](O[C@@H]([C@@H]1O)C)COC(=O)c1ccccc1
• Title of publication: (2<i>R</i>,3<i>S</i>,4<i>S</i>,5<i>R</i>)-4-Hydroxy-3-iodo-5-methyltetrahydro-2-furylmethyl benzoate
• Authors of publication: Bew, Sean P.; Light, Mark E.; Hursthouse, Michael B.; Knight, David W.; Middleton, Robert J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: o58 - o60
• a: 4.797 ± 0.001 Å
• b: 11.886 ± 0.002 Å
• c: 23.775 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1355.6 ± 0.5 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 significantly intense reflections: 0.027
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No