Information card for entry 7251307

Structure parameters

• Formula: C17 H20 N6 O
• Calculated formula: C17 H20 N6 O
• Title of publication: Diversifying the Triquinazine Scaffold of a Janus Kinase Inhibitor
• Authors of publication: Mulliri, Kleni; Meier, Kris; Feuchter, Johanna-Dorothea; Javor, Sacha; Andrade Meirelles, Matheus; Reymond, Jean-Louis
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2025
• a: 8.2112 ± 0.0002 Å
• b: 18.3624 ± 0.0005 Å
• c: 10.9157 ± 0.0003 Å
• α: 90°
• β: 93.184 ± 0.002°
• γ: 90°
• Cell volume: 1643.3 ± 0.08 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0681
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No