Information card for entry 1507059

Structure parameters

• Chemical name: 7,8-Dithiabicyclo[4.2.1]nona-2,4-diene 7,7-dioxide
• Formula: C7 H8 O2 S2
• Calculated formula: C7 H8 O2 S2
• SMILES: S1(=O)(=O)S[C@@H]2C[C@H]1C=CC=C2.S1(=O)(=O)S[C@H]2C[C@@H]1C=CC=C2
• 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: 6.8235 ± 0.0008 Å
• b: 10.803 ± 0.002 Å
• c: 11.2552 ± 0.0014 Å
• α: 90°
• β: 107.058 ± 0.009°
• γ: 90°
• Cell volume: 793.2 ± 0.2 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No