Information card for entry 2226077

Structure parameters

• Chemical name: 1-[2-(4-Chlorobenzyloxy)-2-phenylethyl]-1<i>H</i>-benzotriazole
• Formula: C21 H18 Cl N3 O
• Calculated formula: C21 H18 Cl N3 O
• SMILES: Clc1ccc(cc1)COC(c1ccccc1)Cn1nnc2c1cccc2
• Title of publication: 1-[2-(4-Chlorobenzyloxy)-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: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1246 - o1247
• a: 7.2163 ± 0.0002 Å
• b: 36.8545 ± 0.0009 Å
• c: 13.3019 ± 0.0003 Å
• α: 90°
• β: 91.529 ± 0.001°
• γ: 90°
• Cell volume: 3536.42 ± 0.15 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: 0.0888
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes