Information card for entry 2218908

Structure parameters

• Chemical name: 4-<i>n</i>-Butyl-3-(3-methylphenyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Formula: C13 H17 N3 O
• Calculated formula: C13 H17 N3 O
• SMILES: n1(c(n[nH]c1=O)c1cccc(c1)C)CCCC
• Title of publication: 4-<i>n</i>-Butyl-3-(3-methylphenyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Akhtar, Tashfeen; Hameed, Shahid; Zia-ur-Rehman, Muhammad; Hussain Bukhari, Tanveer; Khan, Islamullah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1388
• a: 16.905 ± 0.005 Å
• b: 18.139 ± 0.005 Å
• c: 8.145 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2497.6 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 37
• Hermann-Mauguin space group symbol: C c c 2
• Hall space group symbol: C 2 -2c
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes