Information card for entry 2224815

Structure parameters

• Chemical name: 1-[2-(2,6-Dichlorobenzyloxy)-2-(2-furyl)ethyl]-1<i>H</i>-1,2,4-triazole
• Formula: C15 H13 Cl2 N3 O2
• Calculated formula: C15 H13 Cl2 N3 O2
• SMILES: Clc1c(COC(Cn2ncnc2)c2occc2)c(Cl)ccc1
• Title of publication: 1-[2-(2,6-Dichlorobenzyloxy)-2-(2-furyl)ethyl]-1<i>H</i>-1,2,4-triazole
• Authors of publication: Özel Güven, Özden; Tahtacı, Hakan; Coles, Simon J.; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o107 - o108
• a: 10.5853 ± 0.0003 Å
• b: 12.496 ± 0.0002 Å
• c: 12.585 ± 0.0003 Å
• α: 90°
• β: 114.455 ± 0.001°
• γ: 90°
• Cell volume: 1515.32 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes