Information card for entry 2219739

Structure parameters

• Chemical name: 1-[2-(4-Bromobenzyloxy)-2-phenylethyl]-1<i>H</i>-1,2,4-triazole
• Formula: C17 H16 Br N3 O
• Calculated formula: C17 H16 Br N3 O
• SMILES: Brc1ccc(COC(Cn2ncnc2)c2ccccc2)cc1
• Title of publication: 1-[2-(4-Bromobenzyloxy)-2-phenylethyl]-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: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1914 - o1915
• a: 10.207 ± 0.0002 Å
• b: 13.7948 ± 0.0003 Å
• c: 11.4007 ± 0.0002 Å
• α: 90°
• β: 100.317 ± 0.001°
• γ: 90°
• Cell volume: 1579.3 ± 0.05 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: 0.0533
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes