Information card for entry 7153665

Structure parameters

• Formula: C6 H7 Cl2 I O3 S
• Calculated formula: C6 H7 Cl2 I O3 S
• SMILES: [C@@H]1(OS(=O)(=O)Cl)[C@@H](Cl)C(=CCC1)I
• Title of publication: Reactions of enantiopure cyclic diols with sulfuryl chloride.
• Authors of publication: Boyd, Derek R.; Sharma, Narain D.; Kaik, Magdalena; McIntyre, Peter B. A.; Malone, John F.; Stevenson, Paul J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 2128 - 2136
• a: 5.9357 ± 0.0012 Å
• b: 8.96 ± 0.003 Å
• c: 20.683 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1100 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0831
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No