Information card for entry 2010147

Structure parameters

• Common name: Pseudothiohydantoin
• Chemical name: 2-Aminothiazol-4-one
• Formula: C3 H4 N2 O S
• Calculated formula: C3 H4 N2 O S
• SMILES: S1C(=NC(=O)C1)N
• Title of publication: Heterocyclic tautomerism. VI. A redetermination and reassignment of the structure of 2-aminothiazol-4(5<i>H</i>)-one (pseudothiohydantoin)
• Authors of publication: Steel, Peter J.; Guard, James A. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1721 - 1723
• a: 3.94 ± 0.0002 Å
• b: 8.9766 ± 0.0004 Å
• c: 13.0269 ± 0.0008 Å
• α: 90°
• β: 93.578 ± 0.004°
• γ: 90°
• Cell volume: 459.83 ± 0.04 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 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: 0.0221
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for all reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.0543
• Goodness-of-fit parameter for all reflections: 1.132
• Goodness-of-fit parameter for significantly intense reflections: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No