Information card for entry 2006424

Structure parameters

• Chemical name: 4-Thia-5,11-dioxatricyclo[6.2.1.0^3.8^]undec-9-en-4,4-dione
• Formula: C8 H10 O4 S
• Calculated formula: C8 H10 O4 S
• SMILES: [C@H]12C[C@H]3S(=O)(=O)OCC[C@@]3(C=C1)O2.[C@@H]12C[C@@H]3S(=O)(=O)OCC[C@]3(C=C1)O2
• Title of publication: 5,11-Dioxa-4-thiatricyclo[6.2.1.0^3,8^]undec-9-ene 4,4-Dioxide
• Authors of publication: Ferguson, George; Schwan, Adrian L.; Kalin, Mark L.; Snelgrove, Jennifer L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: IUC9700009
• a: 12.015 ± 0.003 Å
• b: 9.8464 ± 0.0015 Å
• c: 14.912 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1764.2 ± 0.6 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes