Information card for entry 2207894

Structure parameters

• Chemical name: (4aSR,7SR,9aSR)-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: C1CC=C[C@@H]2S(=O)(=O)C[C@H](OC(=O)[C@]12C)C(C)(C)C.C1CC=C[C@H]2S(=O)(=O)C[C@@H](OC(=O)[C@@]12C)C(C)(C)C
• Title of publication: (4a<i>SR</i>,7<i>SR</i>,9a<i>SR</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: o368 - o369
• a: 5.6949 ± 0.0005 Å
• b: 11.1309 ± 0.001 Å
• c: 12.3085 ± 0.0011 Å
• α: 112.539 ± 0.002°
• β: 90.278 ± 0.002°
• γ: 100.16 ± 0.002°
• Cell volume: 707.08 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes