Information card for entry 7111220

Structure parameters

• Formula: C8 H8 O S2
• Calculated formula: C8 H8 O S2
• SMILES: S1(SCc2c(C1)cccc2)=O
• 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: 7.7121 ± 0.001 Å
• b: 4.7053 ± 0.0009 Å
• c: 11.6358 ± 0.0019 Å
• α: 90°
• β: 102.587 ± 0.011°
• γ: 90°
• Cell volume: 412.09 ± 0.12 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No