Information card for entry 2233865

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[(<i>E</i>)-(4- hydroxybenzylidene)amino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C26 H36 N6 O S
• Calculated formula: C26 H36 N6 O S
• SMILES: S=C1N(N=C(N1/N=C/c1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2)CN1CCN(CC1)CC
• Title of publication: 3-(Adamantan-1-yl)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[(<i>E</i>)-(4-hydroxybenzylidene)amino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: El-Emam, Ali A.; Alrashood, Khalid 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: 3
• Pages of publication: o657 - o658
• a: 16.1006 ± 0.0006 Å
• b: 14.2182 ± 0.0005 Å
• c: 11.4641 ± 0.0004 Å
• α: 90°
• β: 92.44 ± 0.004°
• γ: 90°
• Cell volume: 2622 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes