Information card for entry 2210109

Structure parameters

• Chemical name: 5-Bromo-10-oxa-3-thiatricyclo[5.2.1.0^1,5^]dec-8-ene 3,3-dioxide
• Formula: C8 H9 Br O3 S
• Calculated formula: C8 H9 Br O3 S
• SMILES: [C@]12(C[C@H]3C=C[C@]1(CS(=O)(=O)C2)O3)Br.[C@@]12(C[C@@H]3C=C[C@@]1(CS(=O)(=O)C2)O3)Br
• Title of publication: 5-Bromo-10-oxa-3-thiatricyclo[5.2.1.0^1,5^]dec-8-ene 3,3-dioxide
• Authors of publication: Koşar, Başak; Göktürk, Ersen; Demircan, Aydın; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3868 - o3869
• a: 10.1723 ± 0.0006 Å
• b: 10.3446 ± 0.0009 Å
• c: 17.6278 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1854.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes