Information card for entry 2209882

Structure parameters

• Chemical name: Ethyl 2-(4-phenyl-1H-1,2,3-triazol-1-yl)acetate
• Formula: C12 H13 N3 O2
• Calculated formula: C12 H13 N3 O2
• SMILES: O=C(OCC)Cn1nnc(c2ccccc2)c1
• Title of publication: Ethyl 2-(4-phenyl-1<i>H</i>-1,2,3-triazol-1-yl)acetate
• Authors of publication: Xiao-Ru Zhang; Min-Hua Xu; Xue-Mei Li; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3278 - o3279
• a: 5.6646 ± 0.0015 Å
• b: 8.644 ± 0.002 Å
• c: 12.393 ± 0.003 Å
• α: 85.549 ± 0.004°
• β: 81.179 ± 0.004°
• γ: 74.569 ± 0.004°
• Cell volume: 577.6 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes