Information card for entry 2223536

Structure parameters

• Chemical name: 2-(2<i>H</i>-benzotriazol-2-yl)-6-[(diethylamino)methyl]-4-methylphenol
• Formula: C18 H22 N4 O
• Calculated formula: C18 H22 N4 O
• SMILES: Oc1c(n2nc3ccccc3n2)cc(cc1CN(CC)CC)C
• Title of publication: 2-(2<i>H</i>-Benzotriazol-2-yl)-6-[(diethylamino)methyl]-4-methylphenol
• Authors of publication: Li, Jia-Ying; Liu, Yi-Chang; Lin, Chia-Her; Ko, Bao-Tsan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2475
• a: 8.3648 ± 0.0004 Å
• b: 20.0061 ± 0.0008 Å
• c: 10.034 ± 0.0004 Å
• α: 90°
• β: 100.2 ± 0.002°
• γ: 90°
• Cell volume: 1652.62 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes