Information card for entry 2007781

Structure parameters

• Common name: (4R)-(-)-2-thioxothiazolidine-4-carboxylic acid
• Formula: C4 H5 N O2 S2
• Calculated formula: C4 H5 N O2 S2
• SMILES: OC(=O)[C@@H]1CSC(=S)N1
• Title of publication: (4<i>R</i>)-({-})-2-Thioxothiazolidine-4-carboxylic Acid (Raphanusamic Acid)
• Authors of publication: Dobson, Allison J.; Gerkin, Roger E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1634 - 1637
• a: 5.0309 ± 0.0006 Å
• b: 7.7455 ± 0.0006 Å
• c: 16.276 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 634.22 ± 0.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.033
• Goodness-of-fit parameter for significantly intense reflections: 2.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No