Information card for entry 2233844

Structure parameters

• Chemical name: 3-(Adamantan-1-yl)-4-(prop-2-en-1-yl)-1<i>H</i>-1,2,4-triazole- 5(4<i>H</i>)-thione
• Formula: C15 H21 N3 S
• Calculated formula: C15 H21 N3 S
• SMILES: S=C1N(C(=NN1)C12CC3CC(C1)CC(C2)C3)CC=C
• Title of publication: 3-(Adamantan-1-yl)-4-(prop-2-en-1-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Almutairi, Maha S.; Al-Shehri, Mona M.; El-Emam, Ali A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o656
• a: 13.5833 ± 0.0017 Å
• b: 8.6483 ± 0.0006 Å
• c: 13.6973 ± 0.0014 Å
• α: 90°
• β: 115.938 ± 0.014°
• γ: 90°
• Cell volume: 1447 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0916
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2226
• Weighted residual factors for all reflections included in the refinement: 0.2303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes