Information card for entry 2200766

Structure parameters

• Chemical name: (2SR,4RS)-(4-Iodo-5,5-dimethyl-2-hexylsulfonyl)benzene
• Formula: C14 H21 I O2 S
• Calculated formula: C14 H21 I O2 S
• SMILES: I[C@H](C(C)(C)C)C[C@H](S(=O)(=O)c1ccccc1)C.I[C@@H](C(C)(C)C)C[C@@H](S(=O)(=O)c1ccccc1)C
• Title of publication: (2<i>SR</i>,4<i>RS</i>)-(4-Iodo-5,5-dimethyl-2-hexylsulfonyl)benzene
• Authors of publication: Guido J. Reiß; Marek Masnyk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: o959 - o960
• a: 7.6427 ± 0.0014 Å
• b: 11.035 ± 0.002 Å
• c: 37.95 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3200.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes