Information card for entry 2227718

Structure parameters

• Chemical name: 3-Ethyl-4-[3-(1<i>H</i>-imidazol-1-yl)propyl]-5-phenyl-4<i>H</i>-1,2,4-triazole dihydrate
• Formula: C16 H23 N5 O2
• Calculated formula: C16 H23 N5 O2
• SMILES: c1ccccc1c1nnc(CC)n1CCCn1cncc1.O.O
• Title of publication: 3-Ethyl-4-[3-(1<i>H</i>-imidazol-1-yl)propyl]-5-phenyl-4<i>H</i>-1,2,4-triazole dihydrate
• Authors of publication: Gurumoorthy, Anuradha; Gopalsamy, Vasuki; Ünlüer, Dilek; Düğdü, Esra; Varghesee, Babu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2777 - o2778
• a: 11.0787 ± 0.0016 Å
• b: 9.8428 ± 0.0008 Å
• c: 16.3289 ± 0.0018 Å
• α: 90°
• β: 105.602 ± 0.009°
• γ: 90°
• Cell volume: 1715 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes