Information card for entry 1546696

Structure parameters

• Chemical name: 4-{[5-Methyl-2-(propan-2-yl)phenoxy]methyl}-1-(4-nitrobenzyl)-1<i>H</i>-1,2,3-triazole
• Formula: C20 H22 N4 O3
• Calculated formula: C20 H22 N4 O3
• SMILES: O=N(=O)c1ccc(cc1)Cn1nnc(c1)COc1c(ccc(c1)C)C(C)C
• Title of publication: 4-{[5-Methyl-2-(propan-2-yl)phenoxy]methyl}-1-(4-nitrobenzyl)-1<i>H</i>-1,2,3-triazole
• Authors of publication: Sahbi, Azzeddine; Mague, Joel T.; Ben-Tama, Abdeslem; El Hadrami, El Mestafa; El Aroussi, Fatima; Ouzidan, Younes
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: x170516
• a: 9.4118 ± 0.0003 Å
• b: 10.8934 ± 0.0004 Å
• c: 18.6996 ± 0.0007 Å
• α: 101.629 ± 0.001°
• β: 91.752 ± 0.001°
• γ: 90.351 ± 0.001°
• Cell volume: 1876.83 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes