Information card for entry 2225591

Structure parameters

• Chemical name: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-phenylethanol
• Formula: C14 H13 N3 O
• Calculated formula: C14 H13 N3 O
• SMILES: OC(Cn1nnc2ccccc12)c1ccccc1
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-phenylethanol
• 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: 4
• Pages of publication: o959
• a: 11.0731 ± 0.0003 Å
• b: 8.6571 ± 0.0002 Å
• c: 25.3436 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2429.46 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes