Information card for entry 8106461

Structure parameters

• Formula: C5 H7 N O4 S2
• Calculated formula: C5 H7 N O4 S2
• SMILES: S1CC(=O)N(C1=S)CC(=O)O.O
• Title of publication: Crystal structure of 2-(4-oxo-2-thioxothiazolidin-3-yl)acetic acid monohydrate, C5H7NO4S2
• Authors of publication: Barakat, Assem; Ali, M.; Al-Majid, Abdullah Mohammed; Ghabbour, Hazem A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 1
• Pages of publication: 141 - 142
• a: 4.8114 ± 0.0002 Å
• b: 12.1265 ± 0.0005 Å
• c: 14.2881 ± 0.0006 Å
• α: 90°
• β: 92.845 ± 0.001°
• γ: 90°
• Cell volume: 832.62 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No