Information card for entry 2235323

Structure parameters

• Chemical name: 2,4-Dioxa-λ^6^-thiatetracyclo[5.3.1.1^5,9^.0^1,5^]dodecane-3,3-dione
• Formula: C9 H12 O4 S
• Calculated formula: C9 H12 O4 S
• SMILES: S1(=O)(=O)OC23CC4CC(C2)CC3(O1)C4
• Title of publication: 2,4-Dioxa-λ^6^-thiatetracyclo[5.3.1.1^5,9^.0^1,5^]dodecane-3,3-dione
• Authors of publication: Ioannou, Savvas; Moushi, Eleni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1719
• a: 7.6571 ± 0.0003 Å
• b: 13.0442 ± 0.0006 Å
• c: 9.1755 ± 0.0004 Å
• α: 90°
• β: 95.41 ± 0.004°
• γ: 90°
• Cell volume: 912.37 ± 0.07 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: 0.0424
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes