Information card for entry 2233326

Structure parameters

• Chemical name: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(furan-2-yl)ethanol
• Formula: C12 H11 N3 O2
• Calculated formula: C12 H11 N3 O2
• SMILES: OC(c1occc1)Cn1nnc2c1cccc2
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(furan-2-yl)ethanol
• 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: o72
• a: 11.3606 ± 0.0004 Å
• b: 11.1034 ± 0.0004 Å
• c: 8.786 ± 0.0002 Å
• α: 90°
• β: 96.938 ± 0.002°
• γ: 90°
• Cell volume: 1100.16 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0616
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes