Information card for entry 2237861

Structure parameters

• Chemical name: 5-(Adamantan-1-yl)-3-[(4-fluoroanilino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione
• Formula: C19 H22 F N3 O S
• Calculated formula: C19 H22 F N3 O S
• SMILES: S=C1OC(=NN1CNc1ccc(F)cc1)C12CC3CC(C1)CC(C2)C3
• Title of publication: 5-(Adamantan-1-yl)-3-[(4-fluoroanilino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione
• Authors of publication: Al-Tamimi, Abdul-Malek S.; Alafeefy, Ahmed M.; 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: o730
• a: 7.1683 ± 0.0008 Å
• b: 10.6621 ± 0.0011 Å
• c: 23.592 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1803.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes