Information card for entry 2233328

Structure parameters

• Chemical name: 1-[2-(2,4-Dichlorobenzyloxy)-2-(furan-2-yl)ethyl]-1<i>H</i>-benzotriazole
• Formula: C19 H15 Cl2 N3 O2
• Calculated formula: C19 H15 Cl2 N3 O2
• SMILES: Clc1c(COC(c2occc2)Cn2nnc3c2cccc3)ccc(Cl)c1
• Title of publication: 1-[2-(2,4-Dichlorobenzyloxy)-2-(furan-2-yl)ethyl]-1<i>H</i>-benzotriazole
• Authors of publication: Özel Güven, Özden; Bayraktar, Meral; Coles, Simon J.; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o139 - o140
• a: 11.5452 ± 0.0002 Å
• b: 20.035 ± 0.0005 Å
• c: 8.3317 ± 0.0002 Å
• α: 90°
• β: 105.598 ± 0.002°
• γ: 90°
• Cell volume: 1856.21 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes