Information card for entry 8105293

Structure parameters

• Formula: C13 H9 F3 N2 O3
• Calculated formula: C13 H9 F3 N2 O3
• SMILES: FC(F)(F)c1nc(nc(Oc2ccc(C(=O)O)cc2)c1)C
• Title of publication: Crystal structure of 4-((2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)oxy)benzoic acid, C13H9F3N2O3
• Authors of publication: Wu, Wen-Neng; Fei, Qiang; Ge, Yong-Hui; Gan, Xiu-Hai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 4
• Pages of publication: 805 - 806
• a: 8.6952 ± 0.0007 Å
• b: 19.6715 ± 0.0018 Å
• c: 8.0995 ± 0.0008 Å
• α: 90°
• β: 110.691 ± 0.003°
• γ: 90°
• Cell volume: 1296 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No