Information card for entry 1505823

Structure parameters

• Formula: C15 H24 O2 S2
• Calculated formula: C15 H24 O2 S2
• SMILES: S1(S(=O)C1(C12CC3CC(C2)CC(C1)C3)C(C)(C)C)=O
• Title of publication: Synthesis and properties of a dithiirane trans-1,2-dioxide, a three-membered vic-disulfoxide.
• Authors of publication: Ishii, Akihiko; Ohishi, Masayuki; Matsumoto, Kimiyo; Takayanagi, Toshiyuki
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 91 - 94
• a: 11.504 ± 0.0009 Å
• b: 13.877 ± 0.0012 Å
• c: 19.44 ± 0.002 Å
• α: 90°
• β: 111.041 ± 0.004°
• γ: 90°
• Cell volume: 2896.5 ± 0.5 ų
• Cell temperature: 153 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: 0.1755
• Residual factor for significantly intense reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.2123
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No