Information card for entry 2234690

Structure parameters

• Chemical name: 3-[(<i>N</i>-Methylanilino)methyl]-5-(thiophen-2-yl)-1,3,4-oxadiazole- 2(3<i>H</i>)-thione
• Formula: C14 H13 N3 O S2
• Calculated formula: C14 H13 N3 O S2
• SMILES: CN(c1ccccc1)CN1N=C(OC1=S)c1cccs1
• Title of publication: 3-[(<i>N</i>-Methylanilino)methyl]-5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione
• Authors of publication: El-Emam, Ali A.; Al-Omar, Mohamed A.; Ghabbour, Hazem A.; Fun, Hoong-Kun; Chia, Tze Shyang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1345 - o1346
• a: 11.9682 ± 0.0008 Å
• b: 7.4526 ± 0.0005 Å
• c: 17.0749 ± 0.0014 Å
• α: 90°
• β: 108.072 ± 0.006°
• γ: 90°
• Cell volume: 1447.85 ± 0.19 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes