Information card for entry 2239125

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-4-ethyl-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C26 H37 N5 O S
• Calculated formula: C26 H37 N5 O S
• SMILES: S=C1N(N=C(N1CC)C12CC3CC(C1)CC(C2)C3)CN1CCN(c2c(OC)cccc2)CC1
• Title of publication: 3-(Adamantan-1-yl)-4-ethyl-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: El-Emam, Ali A.; Al-Tuwaijri, Hanaa M.; Al-Abdullah, Ebtehal S.; Chidan Kumar, C. S.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o25 - o26
• a: 19.817 ± 0.0003 Å
• b: 11.9384 ± 0.0003 Å
• c: 21.7807 ± 0.0004 Å
• α: 90°
• β: 107.886 ± 0.002°
• γ: 90°
• Cell volume: 4903.9 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes