Information card for entry 2237860

Structure parameters

• Chemical name: 5-(Adamantan-1-yl)-3-anilinomethyl-2,3-dihydro-1,3,4-oxadiazole-2-thione
• Formula: C19 H23 N3 O S
• Calculated formula: C19 H23 N3 O S
• SMILES: S=C1OC(=NN1CNc1ccccc1)C12CC3CC(C1)CC(C2)C3
• Title of publication: 5-(Adamantan-1-yl)-3-anilinomethyl-2,3-dihydro-1,3,4-oxadiazole-2-thione
• Authors of publication: Al-Tamimi, Abdul-Malek S.; Al-Deeb, Omar A.; El-Emam, Ali A.; 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: o729
• a: 14.1326 ± 0.0013 Å
• b: 7.1179 ± 0.0005 Å
• c: 18.3685 ± 0.0016 Å
• α: 90°
• β: 105.546 ± 0.01°
• γ: 90°
• Cell volume: 1780.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0749
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes