Information card for entry 2211826

Structure parameters

• Chemical name: 2-(2H-1,2,3-Benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
• Formula: C20 H25 N3 O
• Calculated formula: C20 H25 N3 O
• SMILES: Oc1ccc(C(CC(C)(C)C)(C)C)cc1n1nc2ccccc2n1
• Title of publication: 2-(2<i>H</i>-1,2,3-Benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
• Authors of publication: Xing, Zhi-Tao; Ding, Wei-Lin; Wang, Pin-Liang; Han, Feng; Wang, Hai-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o49 - o50
• a: 13.177 ± 0.003 Å
• b: 16.289 ± 0.003 Å
• c: 8.428 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1809 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes