Information card for entry 2233680

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-phenyl- 1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C30 H37 N5 S
• Calculated formula: C30 H37 N5 S
• SMILES: S=C1N(C(=NN1CN1CCN(CC1)Cc1ccccc1)C12CC3CC(C1)CC(C3)C2)c1ccccc1
• Title of publication: 3-(Adamantan-1-yl)-1-[(4-benzylpiperazin-1-yl)methyl]-4-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Al-Abdullah, Ebtehal S.; Asiri, Hanadi H.; El-Emam, Ali; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o344
• a: 10.1677 ± 0.0006 Å
• b: 11.3287 ± 0.0007 Å
• c: 12.5331 ± 0.0007 Å
• α: 67.037 ± 0.006°
• β: 85.768 ± 0.005°
• γ: 83.547 ± 0.005°
• Cell volume: 1320.12 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1045
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes