Information card for entry 2235876

Structure parameters

• Chemical name: 5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4<i>H</i>-1,2,4-triazole
• Formula: C20 H25 N3 S
• Calculated formula: C20 H25 N3 S
• SMILES: Cn1c(SCc2ccccc2)nnc1C12CC3CC(C2)CC(C1)C3
• Title of publication: 5-(Adamantan-1-yl)-3-(benzylsulfanyl)-4-methyl-4<i>H</i>-1,2,4-triazole
• Authors of publication: Al-Abdullah, Ebtehal S.; El-Emam, Ali A.; Ghabbour, Hazem A.; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2427 - o2428
• a: 6.4554 ± 0.0003 Å
• b: 14.0258 ± 0.0006 Å
• c: 20.2264 ± 0.0009 Å
• α: 94.61 ± 0.002°
• β: 95.568 ± 0.003°
• γ: 98.317 ± 0.003°
• Cell volume: 1795.23 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0786
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes