Information card for entry 2243419

Structure parameters

• Chemical name: 4-[(4-Allyl-2-methoxyphenoxy)methyl]-1-(4-methoxyphenyl)-1<i>H</i>-1,2,3-triazole
• Formula: C20 H21 N3 O3
• Calculated formula: C20 H21 N3 O3
• SMILES: O(c1c(OC)cc(cc1)CC=C)Cc1nnn(c1)c1ccc(OC)cc1
• Title of publication: Crystal structure, Hirshfeld surface analysis, interaction energy and DFT studies of 4-[(4-allyl-2-methoxyphenoxy)methyl]-1-(4-methoxyphenyl)-1<i>H</i>-1,2,3-triazole
• Authors of publication: Taia, Abdelmaoujoud; Essaber, Mohamed; Aatif, Abdeljalil; Chkirate, Karim; Hökelek, Tuncer; Mague, Joel T.; Sebbar, Nada Kheira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• Pages of publication: 962 - 966
• a: 16.212 ± 0.003 Å
• b: 5.9584 ± 0.0012 Å
• c: 19.45 ± 0.004 Å
• α: 90°
• β: 110.537 ± 0.003°
• γ: 90°
• Cell volume: 1759.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0507
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes