Information card for entry 7251304

Structure parameters

• Formula: C16 H29 N5 O5
• Calculated formula: C16 H29 N5 O5
• 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: 10.3008 ± 0.0003 Å
• b: 10.3514 ± 0.0003 Å
• c: 10.8884 ± 0.0003 Å
• α: 61.817 ± 0.003°
• β: 77.117 ± 0.003°
• γ: 83.188 ± 0.003°
• Cell volume: 997.48 ± 0.06 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No