Information card for entry 2208482

Structure parameters

• Chemical name: (3RS,4RS,4aSR,7SR,9aRS)-7-tert-Butyl-9a-methyl-5,5-dioxo-3,4-epoxy- 1,2,3,4,4a,9a-hexahydro-8-oxa-5λ^6^-thiabenzocycloheptan-9-one
• Formula: C14 H22 O5 S
• Calculated formula: C14 H22 O5 S
• SMILES: C1C[C@H]2O[C@H]2[C@H]2S(=O)(=O)C[C@@H](OC(=O)[C@@]12C)C(C)(C)C.C1C[C@@H]2O[C@@H]2[C@@H]2S(=O)(=O)C[C@H](OC(=O)[C@]12C)C(C)(C)C
• Title of publication: (3<i>RS</i>,4<i>RS</i>,4a<i>SR</i>,7<i>SR</i>,9a<i>RS</i>)-7-<i>tert</i>-Butyl-9a-methyl-5,5-dioxo-3,4-epoxy-1,2,3,4,4a,9a-hexahydro-8-oxa-5λ^6^-thiabenzocycloheptan-9-one
• Authors of publication: Zeller, Matthias; Hunter, Allen D.; Sampson, Paul; Chumachenko, Nataliya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1411 - o1413
• a: 11.9812 ± 0.0009 Å
• b: 5.6631 ± 0.0004 Å
• c: 21.787 ± 0.0017 Å
• α: 90°
• β: 92.099 ± 0.001°
• γ: 90°
• Cell volume: 1477.27 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No