Information card for entry 2221519

Structure parameters

• Common name: 110649-0398-004
• Chemical name: (<i>R</i>)-4-[2-(Methylsulfanyl)pyrimidin-4-yl]-1-(tetrahydrofuran-3-yl)- 1<i>H</i>-pyrazol-5-amine
• Formula: C12 H15 N5 O S
• Calculated formula: C12 H15 N5 O S
• SMILES: C1C[C@H](CO1)n1c(c(cn1)c1ccnc(n1)SC)N
• Title of publication: (<i>R</i>)-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: 4
• Pages of publication: o697
• a: 15.479 ± 0.002 Å
• b: 7.1217 ± 0.001 Å
• c: 11.7802 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1298.6 ± 0.3 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes