Information card for entry 2023209

Structure parameters

• Chemical name: (3<i>R</i>)-3-Cyclopentyl-3-[4-(7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4-yl)-1<i>H</i>-pyrazol-1-yl]propanenitrile
• Formula: C17 H18 N6
• Calculated formula: C17 H18 N6
• Title of publication: Comparison of the crystal structures of the JAK1/2 inhibitor ruxolitinib and its hydrate and phosphate
• Authors of publication: Peng, Ziyu; Ye, Long
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 8
• a: 8.711 ± 0.0002 Å
• b: 19.5857 ± 0.0004 Å
• c: 18.9372 ± 0.0004 Å
• α: 90°
• β: 90.857 ± 0.001°
• γ: 90°
• Cell volume: 3230.53 ± 0.12 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes