Information card for entry 2225923

Structure parameters

• Chemical name: 3-(2<i>H</i>-Benzotriazol-2-yl)-1-(4-fluorophenyl)propan-1-one
• Formula: C15 H12 F N3 O
• Calculated formula: C15 H12 F N3 O
• SMILES: Fc1ccc(C(=O)CCn2nc3c(n2)cccc3)cc1
• Title of publication: 3-(2<i>H</i>-Benzotriazol-2-yl)-1-(4-fluorophenyl)propan-1-one
• Authors of publication: Pan, Zhi-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1124
• a: 5.7858 ± 0.0012 Å
• b: 5.6814 ± 0.0011 Å
• c: 19.313 ± 0.004 Å
• α: 90°
• β: 90.77 ± 0.03°
• γ: 90°
• Cell volume: 634.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes