Information card for entry 2215813

Structure parameters

• Chemical name: 2-(3-Methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetic acid
• Formula: C5 H7 N3 O2 S
• Calculated formula: C5 H7 N3 O2 S
• SMILES: S=C1NN=C(N1CC(=O)O)C
• Title of publication: 2-(3-Methyl-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)acetic acid
• Authors of publication: Kruszynski, Rafal; Trzesowska, Agata; Przybycin, Magdalena; Gil, Kamil; Dobosz, Maria
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4378 - o4378
• a: 5.1706 ± 0.0003 Å
• b: 9.4818 ± 0.0006 Å
• c: 15.6763 ± 0.0009 Å
• α: 90°
• β: 99.25 ± 0.005°
• γ: 90°
• Cell volume: 758.56 ± 0.08 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes