Information card for entry 8107596

Structure parameters

• Chemical name: (1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)(4-((2-methyl- 6-(trifluoromethyl)pyrimidin-4-yl) amino)piperidin-1-yl)methanone
• Formula: C17 H18 F6 N6 O
• Calculated formula: C17 H18 F6 N6 O
• Title of publication: Crystal structure of (1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)(4-((2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)amino)piperidin-1-yl)methanone, C17H18F6N6O
• Authors of publication: Pan, Nian-Juan; Yan, Chang; Fei, Qiang; Wu, Wen-Neng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 5
• Pages of publication: 903 - 905
• a: 9.9491 ± 0.0011 Å
• b: 18.1523 ± 0.0017 Å
• c: 11.7703 ± 0.0015 Å
• α: 90°
• β: 113.473 ± 0.014°
• γ: 90°
• Cell volume: 1949.8 ± 0.4 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0811
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No