Information card for entry 2228848

Structure parameters

• Chemical name: Ethyl 1-(2,6-difluorobenzyl)-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Formula: C12 H11 F2 N3 O2
• Calculated formula: C12 H11 F2 N3 O2
• SMILES: Fc1cccc(F)c1Cn1nnc(c1)C(=O)OCC
• Title of publication: Ethyl 1-(2,6-difluorobenzyl)-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Authors of publication: Jia, Jing; Lu, Dingqiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o127
• a: 9.454 ± 0.0019 Å
• b: 10.963 ± 0.002 Å
• c: 12.167 ± 0.002 Å
• α: 90°
• β: 93.21 ± 0.03°
• γ: 90°
• Cell volume: 1259.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes