Information card for entry 2203544

Structure parameters

• Formula: C11 H16 O4 S
• Calculated formula: C11 H16 O4 S
• SMILES: C1CC=C[C@H]2S(=O)(=O)C[C@@H](OC(=O)[C@@]12C)C.C1CC=C[C@@H]2S(=O)(=O)C[C@H](OC(=O)[C@]12C)C
• Title of publication: (4a<i>SR</i>,7<i>RS</i>,9a<i>SR</i>)-7,9a-Dimethyl-5,5-dioxo-1,2,4a,6,7,9a-hexahydro-8-oxa-5λ^6^-thia-1,4-benzocyclohepten-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: o729 - o730
• a: 10.0232 ± 0.001 Å
• b: 10.6255 ± 0.001 Å
• c: 11.6726 ± 0.0011 Å
• α: 90°
• β: 114.062 ± 0.002°
• γ: 90°
• Cell volume: 1135.13 ± 0.19 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes