Information card for entry 2215283

Structure parameters

• Chemical name: 4-Amino-3-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]-2,6-dimethyl-3-pyridyl}- 1H-1,2,4-triazole-5(4H)-thione
• Formula: C15 H17 N7 O S
• Calculated formula: C15 H17 N7 O S
• SMILES: S=C1N(C(c2c(C)nc(c(c2)C(=O)n2c(cc(C)n2)C)C)=NN1)N
• Title of publication: 4-Amino-3-{5-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)carbonyl]-2,6-dimethyl-3-pyridyl}-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Lu, Dong-Liang; Zhang, Min; Song, Li-Ping; Huang, Pei-Gang; Zhang, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3846 - o3846
• a: 8.039 ± 0.005 Å
• b: 8.428 ± 0.005 Å
• c: 12.391 ± 0.008 Å
• α: 102.186 ± 0.007°
• β: 90.633 ± 0.008°
• γ: 90.074 ± 0.008°
• Cell volume: 820.6 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes