Information card for entry 2009923

Structure parameters

• Chemical name: (E)-2-(1-Hydroxy-1-methyl-2-oxopropyl)-2-(methyl-thio)thiolane 1-oxide
• Formula: C9 H16 O3 S2
• Calculated formula: C9 H16 O3 S2
• SMILES: S1([C@](SC)([C@](O)(C)C(=O)C)CCC1)=O.S1([C@@](SC)([C@@](O)(C)C(=O)C)CCC1)=O
• Title of publication: Configuration of (<i>E</i>)-2-(1-hydroxy-1-methyl-2-oxopropyl)-2-(methylthio)thiolane <i>S</i>-oxide
• Authors of publication: Brunck, Jörg-Stephan; Voss, Jürgen; Viebrock, Heiko; Olbrich, Falk
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1370 - 1372
• a: 9.027 ± 0.004 Å
• b: 10.561 ± 0.004 Å
• c: 11.768 ± 0.004 Å
• α: 90°
• β: 98.81 ± 0.03°
• γ: 90°
• Cell volume: 1108.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections: 0.1617
• Weighted residual factors for significantly intense reflections: 0.1418
• Goodness-of-fit parameter for all reflections: 1.286
• Goodness-of-fit parameter for significantly intense reflections: 1.257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No