Information card for entry 2221213

Structure parameters

• Chemical name: (<i>R</i>)-<i>N</i>-Methyl-4-[2-(methylsulfanyl)pyrimidin-4-yl]-1- (tetrahydrofuran-3-yl)-1<i>H</i>-pyrazol-5-amine
• Formula: C13 H17 N5 O S
• Calculated formula: C13 H17 N5 O S
• SMILES: C1C[C@H](CO1)n1c(c(cn1)c1ccnc(n1)SC)NC
• Title of publication: (<i>R</i>)-<i>N</i>-Methyl-4-[2-(methylsulfanyl)pyrimidin-4-yl]-1-(tetrahydrofuran-3-yl)-1<i>H</i>-pyrazol-5-amine
• Authors of publication: Liu, Zhengyu; Liu, Kevin K.-C.; Elleraas, Jeff; Rheingold, Arnold L.; DiPasquale, Antonio; Yanovsky, Alex
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o616
• a: 6.6209 ± 0.0004 Å
• b: 14.0757 ± 0.0009 Å
• c: 14.6793 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1368.02 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes