Information card for entry 2207895

Structure parameters

• Chemical name: (4aSR,7SR,9aSR)-7-tert-Butyl-5,5-dioxo-1,2,4a,9a-tetrahydro-8-oxa- 5λ^6^-thiabenzocycloheptan-9-one
• Formula: C13 H20 O4 S
• Calculated formula: C13 H20 O4 S
• SMILES: C1CC=C[C@H]2S(=O)(=O)C[C@@H](OC(=O)[C@@H]12)C(C)(C)C.C1CC=C[C@@H]2S(=O)(=O)C[C@H](OC(=O)[C@H]12)C(C)(C)C
• Title of publication: (4a<i>SR</i>,7<i>SR</i>,9a<i>SR</i>)-7-<i>tert</i>-Butyl-5,5-dioxo-1,2,4a,9a-tetrahydro-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: 1
• Pages of publication: o370 - o371
• a: 11.8554 ± 0.0008 Å
• b: 5.6653 ± 0.0004 Å
• c: 20.2326 ± 0.0014 Å
• α: 90°
• β: 92.681 ± 0.001°
• γ: 90°
• Cell volume: 1357.42 ± 0.16 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: 0.039
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes