Information card for entry 4113990

Structure parameters

• Formula: C12 H22 O3 S3
• Calculated formula: C12 H22 O3 S3
• SMILES: S1(=S)O[C@@]2([C@](O1)(CS(C2)=O)C(C)(C)C)C(C)(C)C
• Title of publication: The Thiosulfinyl Group Serves as a Stereogenic Center and Shows Diamagnetic Anisotropy Similar to That of the Sulfinyl Group
• Authors of publication: Sanae Tanaka; Yoshiaki Sugihara; Akira Sakamoto; Akihiko Ishii; Juzo Nakayama
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 9024 - 9025
• a: 8.622 ± 0.0003 Å
• b: 13.806 ± 0.0005 Å
• c: 24.82 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2954.5 ± 0.2 ų
• Cell temperature: 153 K
• Number of distinct elements: 4
• 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: 0.0591
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No