Information card for entry 1507058

Structure parameters

• Chemical name: 7,8-Dithiabicyclo[4.2.1]nonane 7-exo, 8-exo-dioxide
• Formula: C7 H8 O2 S2
• Calculated formula: C7 H8 O2 S2
• SMILES: S1(S(=O)[C@@H]2C=CC=C[C@H]1C2)=O
• Title of publication: First isolation of eclipsed vic-disulfoxide: 7,8-dithiabicyclo[4.2.1]nona-2,4-diene 7-exo,8-exo-dioxide.
• Authors of publication: Ishii, Akihiko; Kashiura, Satoshi; Oshida, Hideaki; Nakayama, Juzo
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 15
• Pages of publication: 2623 - 2626
• a: 19.794 ± 0.002 Å
• b: 6.216 ± 0.0007 Å
• c: 12.889 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1585.9 ± 0.3 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1801
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No