Information card for entry 2232199

Structure parameters

• Chemical name: (2,4-Difluorophenyl)[1-(1<i>H</i>-1,2,4-triazol-1-yl)cyclopropyl]methanone
• Formula: C12 H9 F2 N3 O
• Calculated formula: C12 H9 F2 N3 O
• SMILES: Fc1ccc(c(F)c1)C(=O)C1(CC1)n1ncnc1
• Title of publication: (2,4-Difluorophenyl)[1-(1<i>H</i>-1,2,4-triazol-1-yl)cyclopropyl]methanone
• Authors of publication: Wu, Chunli; Lei, Wei; Ma, Huiyan; Qiao, Jiabin; Li, Aixing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2913
• a: 9.6067 ± 0.0011 Å
• b: 11.484 ± 0.0013 Å
• c: 11.9127 ± 0.0014 Å
• α: 73.652 ± 0.001°
• β: 84.202 ± 0.002°
• γ: 69.26 ± 0.001°
• Cell volume: 1179.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes