Information card for entry 8107299

Structure parameters

• Formula: C20 H15 F5 N2 O3
• Calculated formula: C20 H15 F5 N2 O3
• SMILES: Fc1c(CN2C(=O)NC(=O)C(=C2C)c2cccc(OC)c2F)c(ccc1)C(F)(F)F
• Title of publication: The crystal structure of 5-(2-fluoro-3-methoxyphenyl)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1H,3H)-dione, C20H15F5N2O3
• Authors of publication: Wu, Yundeng; Xie, Jun; Wan, Hui; Xu, Xiangyang; Li, Jian
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 6
• Pages of publication: 1083 - 1085
• a: 10.9913 ± 0.0004 Å
• b: 11.0451 ± 0.0005 Å
• c: 30.3925 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3689.6 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No