Information card for entry 2234696

Structure parameters

• Chemical name: 3-(1-Adamantyl)-4-amino-1-(2-benzoyl-1-phenylethyl)-1<i>H</i>-1,2,4-triazol- 5(4<i>H</i>)-thione
• Formula: C27 H30 N4 O S
• Calculated formula: C27 H30 N4 O S
• SMILES: O=C(c1ccccc1)CC(N1N=C(N(C1=S)N)C12CC3CC(C2)CC(C1)C3)c1ccccc1
• Title of publication: 3-(1-Adamantyl)-4-amino-1-(2-benzoyl-1-phenylethyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-thione
• Authors of publication: Lahsasni, Siham; El-Emam, Ali A.; El-Brollosy, Nasser R.; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1439 - o1440
• a: 11.9409 ± 0.0003 Å
• b: 9.5478 ± 0.0003 Å
• c: 22.0034 ± 0.0006 Å
• α: 90°
• β: 103.61 ± 0.002°
• γ: 90°
• Cell volume: 2438.15 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0755
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes