Information card for entry 7251302

Structure parameters

• Formula: C16 H23 N5 O2 S
• Calculated formula: C16 H23 N5 O2 S
• 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: 15.34716 ± 0.00011 Å
• b: 11.19722 ± 0.00007 Å
• c: 20.29496 ± 0.00013 Å
• α: 90°
• β: 98.8741 ± 0.0006°
• γ: 90°
• Cell volume: 3445.85 ± 0.04 ų
• Cell temperature: 172.9 ± 0.2 K
• Ambient diffraction temperature: 172.9 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No