Information card for entry 2023210

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 dihydrate
• Formula: C17 H22 N6 O2
• Calculated formula: C17 H22 N6 O2
• 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: 9.9563 ± 0.0007 Å
• b: 15.1596 ± 0.001 Å
• c: 23.6491 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3569.4 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0487
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes