Information card for entry 2242254

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-4-(4-fluorophenyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
• Formula: C30 H36 F N5 O S
• Calculated formula: C30 H36 F N5 O S
• SMILES: S=c1n(c(nn1CN1CCN(CC1)c1ccccc1OC)C12CC3CC(C1)CC(C3)C2)c1ccc(F)cc1
• Title of publication: Syntheses and crystal structures of two adamantyl-substituted 1,2,4-triazole-5-thione <i>N</i>-Mannich bases
• Authors of publication: Al-Alshaikh, Monirah A.; Al-Mutairi, Aamal A.; Ghabbour, Hazem A.; El-Emam, Ali A.; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1135 - 1139
• a: 11.3074 ± 0.0007 Å
• b: 12.1576 ± 0.0008 Å
• c: 20.4976 ± 0.0013 Å
• α: 90°
• β: 101.328 ± 0.002°
• γ: 90°
• Cell volume: 2762.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1405
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes