Information card for entry 2238867

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C26 H37 N5 S
• Calculated formula: C26 H37 N5 S
• SMILES: S=C1N(N=C(N1CC)C12CC3CC(CC(C1)C3)C2)CN1CCN(Cc2ccccc2)CC1
• Title of publication: 3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Al-Abdullah, Ebtehal S.; Al-Tuwaijri, Hanaa M.; El-Emam, Ali A.; Chidan Kumar, C. S.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1813 - o1814
• a: 10.5618 ± 0.0002 Å
• b: 11.2123 ± 0.0002 Å
• c: 11.3084 ± 0.0002 Å
• α: 89.974 ± 0.001°
• β: 77.619 ± 0.001°
• γ: 70.842 ± 0.001°
• Cell volume: 1232.03 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No