Information card for entry 7240593

Structure parameters

• Chemical name: 2-(3-ethyl-4,5,6,7-tetrahydro-2H-indazol-2-yl)-6-methylpyrimidin-4(3H)-one
• Formula: C14 H18 N4 O
• Calculated formula: C14 H18 N4 O
• Title of publication: Pyrazolyl-pyrimidones inhibit the function of human solute carrier protein SLC11A2 (hDMT1) by metal chelation
• Authors of publication: Poirier, Marion; Pujol-Giménez, Jonai; Manatschal, Cristina; Bühlmann, Sven; Embaby, Ahmed; Javor, Sacha; Hediger, Matthias A.; Reymond, Jean-Louis
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2020
• a: 18.8002 ± 0.0002 Å
• b: 9.6241 ± 0.0001 Å
• c: 14.373 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2600.58 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No