Information card for entry 2015656

Structure parameters

• Chemical name: N-Cyclohexyl-2-[5-(4-pyridyl)-4-(p-tolyl)-4H-1,2,4-triazol-3- ylsulfanyl]acetamide dihydrate
• Formula: C22 H29 N5 O3 S
• Calculated formula: C22 H29 N5 O3 S
• SMILES: S(c1nnc(n1c1ccc(cc1)C)c1ccncc1)CC(=O)NC1CCCCC1.O.O
• Title of publication: <i>N</i>-Cyclohexyl-2-[5-(4-pyridyl)-4-(<i>p</i>-tolyl)-4<i>H</i>-1,2,4-triazol-3-ylsulfanyl]acetamide dihydrate
• Authors of publication: Dinçer, Muharrem; Özdemir, Namık; Çetin, Ahmet; Keser, Tekin; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o639 - o642
• a: 12.3634 ± 0.001 Å
• b: 6.8031 ± 0.0004 Å
• c: 28.077 ± 0.002 Å
• α: 90°
• β: 90.306 ± 0.007°
• γ: 90°
• Cell volume: 2361.5 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0597
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes