Information card for entry 2233679

Structure parameters

• Chemical name: Ethyl 4-{[3-(adamantan-1-yl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>- 1,2,4-triazol-1-yl]methyl}piperazine-1-carboxylate
• Formula: C26 H35 N5 O2 S
• Calculated formula: C26 H35 N5 O2 S
• SMILES: S=C1N(C(=NN1CN1CCN(CC1)C(=O)OCC)C12CC3CC(C1)CC(C3)C2)c1ccccc1
• Title of publication: Ethyl 4-{[3-(adamantan-1-yl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl]methyl}piperazine-1-carboxylate
• Authors of publication: Al-Abdullah, Ebtehal S.; Asiri, Hanadi H.; El-Emam, Ali A.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o531
• a: 12.0469 ± 0.0006 Å
• b: 20.9213 ± 0.001 Å
• c: 10.3249 ± 0.0005 Å
• α: 90°
• β: 109.851 ± 0.006°
• γ: 90°
• Cell volume: 2447.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes