Information card for entry 2205086

Structure parameters

• Chemical name: 1-(4-Hydroxyphenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• Formula: C11 H11 N3 O2
• Calculated formula: C11 H11 N3 O2
• SMILES: n1(ncnc1)CCC(=O)c1ccc(O)cc1
• Title of publication: 1-(4-Hydroxyphenyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one
• Authors of publication: Fa-Qian Liu; Wei-Hua Li; Hai-Bin Song; Lu-De Lu; Xu-Jie Yang; Xin Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o400 - o401
• a: 22.759 ± 0.004 Å
• b: 5.5729 ± 0.0009 Å
• c: 8.3902 ± 0.0014 Å
• α: 90°
• β: 90.929 ± 0.002°
• γ: 90°
• Cell volume: 1064 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes