Information card for entry 7111222

Structure parameters

• Formula: C10 H14 O S2
• Calculated formula: C10 H14 O S2
• SMILES: S(SC(C)(C)C)(=O)c1ccccc1
• Title of publication: Enzyme-catalysed oxygenation and deoxygenation routes to chiral thiosulfinates
• Authors of publication: Boyd, Derek R.; Sharma, Narain D.; Kennedy, Martina A.; Shepherd, Steven D.; Malone, John F.; Alves-Areias, André; Holt, Robert; Allenmark, Stig G.; Lemurell (née Andersson), Malin A.; Dalton, Howard; Luckarift, Heather
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 14
• Pages of publication: 1452
• a: 12.3436 ± 0.0007 Å
• b: 10.245 ± 0.0006 Å
• c: 9.2608 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1171.12 ± 0.12 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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 all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No