Information card for entry 2235803

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-4-ethyl-1-[(4-phenylpiperazin-1-yl)methyl]-1<i>H</i>-1,2,4- triazole-5(4<i>H</i>)-thione
• Formula: C25 H35 N5 S
• Calculated formula: C25 H35 N5 S
• SMILES: S=C1N(N=C(N1CC)C12CC3CC(C1)CC(C2)C3)CN1CCN(CC1)c1ccccc1
• Title of publication: 3-(Adamantan-1-yl)-4-ethyl-1-[(4-phenylpiperazin-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-Abdullah, Ebtehal S.; Al-Tuwaijri, Hanaa M.; Said-Abdelbaky, Mohammed; García-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2380 - o2381
• a: 27.382 ± 0.004 Å
• b: 6.5083 ± 0.0007 Å
• c: 13.369 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2382.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes