Information card for entry 2023211

Structure parameters

• Chemical name: 4-{1-[(1<i>R</i>)-2-Cyano-1-cyclopentylethyl]-1<i>H</i>-pyrazol-4-yl}-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-3-ium dihydrogen phosphate
• Formula: C17 H21 N6 O4 P
• Calculated formula: C17 H21 N6 O4 P
• 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: 7.1398 ± 0.0004 Å
• b: 12.0894 ± 0.0006 Å
• c: 43.818 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3782.2 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• 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: 0.0541
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes