Information card for entry 2235407

Structure parameters

• Chemical name: 5-(Adamantan-1-yl)-3-[(4-benzylpiperazin-1-yl)methyl]-1,3,4-oxadiazole- 2(3<i>H</i>)-thione
• Formula: C24 H32 N4 O S
• Calculated formula: C24 H32 N4 O S
• SMILES: S=C1OC(=NN1CN1CCN(CC1)Cc1ccccc1)C12CC3CC(C1)CC(C2)C3
• Title of publication: 5-(Adamantan-1-yl)-3-[(4-benzylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2(3<i>H</i>)-thione
• Authors of publication: El-Emam, Ali A.; El-Brollosy, Nasser R.; Attia, Mohamed I.; Said-Abdelbaky, Mohammed; García-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2172 - o2173
• a: 11.6417 ± 0.0009 Å
• b: 17.198 ± 0.002 Å
• c: 12.774 ± 0.001 Å
• α: 90°
• β: 115.06 ± 0.01°
• γ: 90°
• Cell volume: 2316.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1482
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes