Information card for entry 2203543

Structure parameters

• Formula: C10 H13 Br O4 S
• Calculated formula: C10 H13 Br O4 S
• SMILES: Br[C@@]12CCC=C[C@@H]1S(=O)(=O)C[C@H](OC2=O)C.Br[C@]12CCC=C[C@H]1S(=O)(=O)C[C@@H](OC2=O)C
• Title of publication: (4a<i>SR</i>,7<i>RS</i>,9a<i>RS</i>)-9a-Bromo-7-methyl-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: o727 - o728
• a: 6.0895 ± 0.0005 Å
• b: 9.1882 ± 0.0007 Å
• c: 10.6027 ± 0.0009 Å
• α: 89.383 ± 0.001°
• β: 86.523 ± 0.001°
• γ: 77.697 ± 0.001°
• Cell volume: 578.55 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes