Information card for entry 2236454

Structure parameters

• Chemical name: 2-(2<i>H</i>-Benzotriazol-2-yl)-6-[(dicyclohexylamino)methyl]-4-(2,4,4- trimethylpentan-2-yl)phenol
• Formula: C33 H48 N4 O
• Calculated formula: C33 H48 N4 O
• SMILES: Oc1c(n2nc3ccccc3n2)cc(cc1CN(C1CCCCC1)C1CCCCC1)C(C)(C)CC(C)(C)C
• Title of publication: 2-(2<i>H</i>-Benzotriazol-2-yl)-6-[(dicyclohexylamino)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• Authors of publication: Chen, Ming-Jen; Wu, Ban-Hsin; Li, Chen-Yu; Lin, Chia-Her; Ko, Bao-Tsan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2944
• a: 11.9975 ± 0.0002 Å
• b: 9.962 ± 0.0002 Å
• c: 12.7511 ± 0.0002 Å
• α: 90°
• β: 94.468 ± 0.001°
• γ: 90°
• Cell volume: 1519.37 ± 0.05 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: 0.0427
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes