Information card for entry 2228472

Structure parameters

• Chemical name: 2-[(Isopropoxycarbonothioyl)sulfanyl]acetic acid
• Formula: C6 H10 O3 S2
• Calculated formula: C6 H10 O3 S2
• SMILES: S(C(=S)OC(C)C)CC(=O)O
• Title of publication: 2-[(Isopropoxycarbonothioyl)sulfanyl]acetic acid
• Authors of publication: Xiao, Shude; Charpentier, Paul A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3103
• a: 5.0092 ± 0.0014 Å
• b: 7.712 ± 0.002 Å
• c: 23.868 ± 0.007 Å
• α: 90°
• β: 90.294 ± 0.009°
• γ: 90°
• Cell volume: 922 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes