Information card for entry 2237856

Structure parameters

• Chemical name: 3-[(4-Phenylpiperazin-1-yl)methyl]-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
• Formula: C17 H18 N4 O S2
• Calculated formula: C17 H18 N4 O S2
• SMILES: S=C1OC(=NN1CN1CCN(CC1)c1ccccc1)c1cccs1
• Title of publication: 3-[(4-Phenylpiperazin-1-yl)methyl]-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
• Authors of publication: El-Emam, Ali A.; Al-Omar, Mohamed A.; Al-Obaid, Abdul-Rahman M.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o684
• a: 26.1721 ± 0.0017 Å
• b: 5.7253 ± 0.0003 Å
• c: 23.7008 ± 0.0018 Å
• α: 90°
• β: 97.802 ± 0.006°
• γ: 90°
• Cell volume: 3518.5 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes