Information card for entry 2203545

Structure parameters

• Formula: C10 H14 O4 S
• Calculated formula: C10 H14 O4 S
• SMILES: C1CC=C[C@H]2S(=O)(=O)CCOC(=O)[C@@]12C.C1CC=C[C@@H]2S(=O)(=O)CCOC(=O)[C@]12C
• Title of publication: (4a<i>SR</i>,9a<i>SR</i>)-9a-Methyl-5,5-dioxo-1,2,4a,6,7,9a-hexahydro-8-oxa-5λ^6^-thiabenzo-1,4-cyclohepten-9-one
• Authors of publication: Zeller, Matthias; Hunter, Allen D.; Sampson, Paul; Chumachenko, Nataliya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o731 - o732
• a: 10.9599 ± 0.0008 Å
• b: 22.4386 ± 0.0016 Å
• c: 9.1966 ± 0.0007 Å
• α: 90°
• β: 113.69 ± 0.001°
• γ: 90°
• Cell volume: 2071.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes