Information card for entry 2207827

Structure parameters

• Chemical name: (4aSR,7RS,9aRS)-7-tert-Butyl-9a-methyl-5,5-dioxo-1,2,4a,9a-tetrahydro-8-oxa- 5λ^6^-thiabenzocycloheptan-9-one
• Formula: C14 H22 O4 S
• Calculated formula: C14 H22 O4 S
• SMILES: [C@@H]12C=CCC[C@]1(C(=O)O[C@@H](CS2(=O)=O)C(C)(C)C)C.[C@H]12C=CCC[C@@]1(C(=O)O[C@H](CS2(=O)=O)C(C)(C)C)C
• Title of publication: (4a<i>SR</i>,7<i>RS</i>,9a<i>RS</i>)-7-<i>tert</i>-Butyl-9a-methyl-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: o366 - o367
• a: 15.5204 ± 0.0007 Å
• b: 9.8367 ± 0.0004 Å
• c: 23.0445 ± 0.001 Å
• α: 90°
• β: 124.626 ± 0.001°
• γ: 90°
• Cell volume: 2895 ± 0.2 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: 0.0404
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No