Information card for entry 2229579

Structure parameters

• Chemical name: Methyl 1-(2,6-difluorobenzyl)-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Formula: C11 H9 F2 N3 O2
• Calculated formula: C11 H9 F2 N3 O2
• SMILES: n1(nnc(c1)C(=O)OC)Cc1c(F)cccc1F
• Title of publication: Methyl 1-(2,6-difluorobenzyl)-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Authors of publication: Dong, Su-Lan; Cheng, Xiao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o769
• a: 8.457 ± 0.0017 Å
• b: 5.414 ± 0.0011 Å
• c: 12.125 ± 0.002 Å
• α: 90°
• β: 92.28 ± 0.03°
• γ: 90°
• Cell volume: 554.72 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes