Information card for entry 7111221

Structure parameters

• Formula: C8 H10 O2 S
• Calculated formula: C8 H10 O2 S
• SMILES: c1scc2[C@@H](O)[C@@H](O)CCc12
• 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: 4.7031 ± 0.0006 Å
• b: 7.2523 ± 0.0009 Å
• c: 22.561 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 769.52 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1014
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No