Information card for entry 2238859

Structure parameters

• Chemical name: Ethyl 2-[1-(3-methylbutyl)-4-phenyl-1<i>H</i>-1,2,3-triazol-5-yl]-2-oxoacetate
• Formula: C17 H21 N3 O3
• Calculated formula: C17 H21 N3 O3
• SMILES: CCOC(=O)C(=O)c1n(CCC(C)C)nnc1c1ccccc1
• Title of publication: Ethyl 2-[1-(3-methylbutyl)-4-phenyl-1<i>H</i>-1,2,3-triazol-5-yl]-2-oxoacetate
• Authors of publication: Ahmed, Muhammad Naeem; Yasin, Khawaja Ansar; Tahir, M. Nawaz; Hafeez, Muhammad; Aziz, Shahid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1768
• a: 8.171 ± 0.0008 Å
• b: 10.0684 ± 0.0009 Å
• c: 10.6066 ± 0.001 Å
• α: 98.331 ± 0.003°
• β: 94.22 ± 0.003°
• γ: 95.367 ± 0.003°
• Cell volume: 856.23 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No