Information card for entry 2213617

Structure parameters

• Chemical name: 4-[3-(1H-Imidazol-1-yl)propyl]-3-phenyl-1H-1,2,4-triazol-5(4H)-one
• Formula: C14 H15 N5 O
• Calculated formula: C14 H15 N5 O
• SMILES: n1(CCCn2c(n[nH]c2=O)c2ccccc2)cncc1
• Title of publication: 4-[3-(1<i>H</i>-Imidazol-1-yl)propyl]-3-phenyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Kalkan, Hüseyin; Ustabaş, Reşat; Sancak, Kemal; Ünver, Yasemin; Vázquez-López, Ezequiel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2449 - o2451
• a: 10.073 ± 0.005 Å
• b: 15.594 ± 0.008 Å
• c: 17.669 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2775 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes