Information card for entry 7153667

Structure parameters

• Formula: C6 H7 Cl O4 S
• Calculated formula: C6 H7 Cl O4 S
• SMILES: [C@@H]12OS(=O)(=O)O[C@@H]1C(=CCC2)Cl
• 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: 6.6774 ± 0.0001 Å
• b: 10.9657 ± 0.0002 Å
• c: 11.0176 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 806.73 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0226
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No