Information card for entry 2235207

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-[(<i>E</i>)-(2- hydroxybenzylidene)amino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C31 H38 N6 O S
• Calculated formula: C31 H38 N6 O S
• SMILES: Oc1ccccc1/C=N/N1C(=S)N(N=C1C12CC3CC(C2)CC(C1)C3)CN1CCN(CC1)Cc1ccccc1
• Title of publication: 3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-[(<i>E</i>)-(2-hydroxybenzylidene)amino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: El-Emam, Ali A.; Al-Omar, Mohamed A.; Al-Tamimi, Abdul-Malek S.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1766 - o1767
• a: 10.6015 ± 0.0005 Å
• b: 12.0283 ± 0.0007 Å
• c: 22.7865 ± 0.0012 Å
• α: 90°
• β: 101.222 ± 0.004°
• γ: 90°
• Cell volume: 2850.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes