Information card for entry 2232951

Structure parameters

• Chemical name: 1-[2-(2,5-Dichlorobenzyloxy)-2-phenylethyl]-1<i>H</i>-benzotriazole
• Formula: C21 H17 Cl2 N3 O
• Calculated formula: C21 H17 Cl2 N3 O
• SMILES: Clc1c(COC(c2ccccc2)Cn2nnc3c2cccc3)cc(Cl)cc1
• Title of publication: 1-[2-(2,5-Dichlorobenzyloxy)-2-phenylethyl]-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: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3177 - o3178
• a: 8.697 ± 0.0003 Å
• b: 8.8385 ± 0.0003 Å
• c: 13.3918 ± 0.0004 Å
• α: 105.84 ± 0.003°
• β: 104.453 ± 0.003°
• γ: 99.713 ± 0.002°
• Cell volume: 927.47 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes