Information card for entry 2225636

Structure parameters

• Chemical name: 3-(2<i>H</i>-Benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde
• Formula: C14 H11 N3 O2
• Calculated formula: C14 H11 N3 O2
• SMILES: Oc1c(n2nc3ccccc3n2)cc(cc1C=O)C
• Title of publication: 3-(2<i>H</i>-Benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde
• Authors of publication: Li, Chen-Yu; Tsai, Chen-Yen; Lin, Chia-Her; Ko, Bao-Tsan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o726
• a: 12.2724 ± 0.0005 Å
• b: 14.5018 ± 0.0005 Å
• c: 6.8897 ± 0.0003 Å
• α: 90°
• β: 91.571 ± 0.002°
• γ: 90°
• Cell volume: 1225.71 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0816
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes