Information card for entry 2239217

Structure parameters

• Chemical name: 2-(3-{(3<i>R</i>,4<i>R</i>)-4-Methyl-3-[methyl(7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate
• Formula: C18 H26 N6 O2
• Calculated formula: C18 H26 N6 O2
• Title of publication: 2-(3-{(3<i>R</i>,4<i>R</i>)-4-Methyl-3-[methyl(7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate
• Authors of publication: Gehringer, Matthias; Pfaffenrot, Ellen; Keck, Peter R. W. E. F.; Schollmeyer, Dieter; Laufer, Stefan A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o382 - o383
• a: 6.6088 ± 0.0006 Å
• b: 10.1483 ± 0.0008 Å
• c: 26.813 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1798.3 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.1784
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes