Information card for entry 2227759

Structure parameters

• Chemical name: 2-(2-Methoxy-5-methylphenyl)-2<i>H</i>-benzotriazole
• Formula: C14 H13 N3 O
• Calculated formula: C14 H13 N3 O
• SMILES: O(c1c(n2nc3ccccc3n2)cc(cc1)C)C
• Title of publication: 2-(2-Methoxy-5-methylphenyl)-2<i>H</i>-benzotriazole
• Authors of publication: Chen, Ming-Jen; Li, Chen-Yu; Tsai, Chen-Yen; Ko, Bao-Tsan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2279
• a: 7.1604 ± 0.0002 Å
• b: 8.256 ± 0.0002 Å
• c: 11.0342 ± 0.0003 Å
• α: 90°
• β: 103.45 ± 0.001°
• γ: 90°
• Cell volume: 634.41 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes