Information card for entry 2242253

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-4-(4-fluorophenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
• Formula: C29 H34 F N5 S
• Calculated formula: C29 H34 F N5 S
• SMILES: S=c1n(c(nn1CN1CCN(CC1)c1ccccc1)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: 10.4173 ± 0.0005 Å
• b: 10.9849 ± 0.0005 Å
• c: 12.0002 ± 0.0006 Å
• α: 72.769 ± 0.002°
• β: 84.623 ± 0.002°
• γ: 89.244 ± 0.002°
• Cell volume: 1305.66 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes