Information card for entry 2017791

Structure parameters

• Chemical name: 7-Amino-2-methylsulfanyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-6-carboxylic acid monohydrate
• Formula: C7 H9 N5 O3 S
• Calculated formula: C7 H9 N5 O3 S
• SMILES: S(c1nn2c(n1)ncc(c2N)C(=O)O)C.O
• Title of publication: 7-Amino-2-methylsulfanyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-6-carboxylic acid as the dimethylformamide and water monosolvates at 293K
• Authors of publication: Canfora, Loredana; Pillet, Sebastien; Espinosa, Enrique; Ruisi, Giuseppe
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o503 - o507
• a: 4.0134 ± 0.0003 Å
• b: 20.3287 ± 0.0012 Å
• c: 12.6897 ± 0.0007 Å
• α: 90°
• β: 107.039 ± 0.006°
• γ: 90°
• Cell volume: 989.87 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes