Information card for entry 2210529

Structure parameters

• Chemical name: 1-(2,4-Difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• Formula: C11 H9 F2 N3 O
• Calculated formula: C11 H9 F2 N3 O
• SMILES: Fc1ccc(c(F)c1)C(=O)CCn1ncnc1
• Title of publication: 1-(2,4-Difluorophenyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one
• Authors of publication: Wang, Chen-Yi; Guo, Ling-Xiang; Chen, Jian-Zhong; Xia, Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4331 - o4332
• a: 6.939 ± 0.003 Å
• b: 7.743 ± 0.004 Å
• c: 10.939 ± 0.005 Å
• α: 100.685 ± 0.007°
• β: 90.65 ± 0.008°
• γ: 110.307 ± 0.007°
• Cell volume: 539.8 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes