Information card for entry 2200767

Structure parameters

• Chemical name: (2R,4R)-(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
• Title of publication: (2<i>R</i>,4<i>R</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: o961 - o963
• a: 6.1329 ± 0.0008 Å
• b: 14.3524 ± 0.0013 Å
• c: 9.4381 ± 0.001 Å
• α: 90°
• β: 103.919 ± 0.009°
• γ: 90°
• Cell volume: 806.37 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes