Information card for entry 2221647

Structure parameters

• Common name: 110649-0403-002
• Chemical name: Racemic <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: CNc1c(cnn1C1COCC1)c1ccnc(n1)SC
• Title of publication: Racemic <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.; Rheingold, Arnold L.; DiPasquale, Antonio; Yanovsky, Alex
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1089
• a: 15.7404 ± 0.0005 Å
• b: 10.1515 ± 0.0003 Å
• c: 18.9644 ± 0.0006 Å
• α: 90°
• β: 112.829 ± 0.001°
• γ: 90°
• Cell volume: 2792.92 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes