Information card for entry 2226569

Structure parameters

• Chemical name: 3-(1-Adamantyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-4-methyl- 1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C25 H35 N5 O S
• Calculated formula: C25 H35 N5 O S
• SMILES: S=C1N(N=C(N1C)C12CC3CC(CC(C3)C2)C1)CN1CCN(CC1)c1ccccc1OC
• Title of publication: 3-(1-Adamantyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-4-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Al-Tamimi, Abdul-Malek S.; Bari, Ahmed; Al-Omar, Mohamed A.; Alrashood, Khalid A.; El-Emam, Ali A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1756
• a: 11.0203 ± 0.0002 Å
• b: 12.1148 ± 0.0002 Å
• c: 18.7624 ± 0.0004 Å
• α: 90°
• β: 103.473 ± 0.001°
• γ: 90°
• Cell volume: 2436.01 ± 0.08 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0731
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes