Information card for entry 2228522

Structure parameters

• Chemical name: 1,3-Dimethyl-5-methylsulfonyl-1<i>H</i>-pyrazolo[4,3-<i>e</i>][1,2,4]triazine
• Formula: C7 H9 N5 O2 S
• Calculated formula: C7 H9 N5 O2 S
• SMILES: S(=O)(=O)(c1nnc2n(nc(c2n1)C)C)C
• Title of publication: 1,3-Dimethyl-5-methylsulfonyl-1<i>H</i>-pyrazolo[4,3-<i>e</i>][1,2,4]triazine
• Authors of publication: Mojzych, Mariusz; Karczmarzyk, Zbigniew; Wysocki, Waldemar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3226
• a: 17.901 ± 0.001 Å
• b: 8.1268 ± 0.0007 Å
• c: 14.203 ± 0.003 Å
• α: 90°
• β: 103.17 ± 0.01°
• γ: 90°
• Cell volume: 2011.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2442
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.2267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes