Information card for entry 2208777

Structure parameters

• Chemical name: Ethyl 1-[5-amino-1-tert-butyl-3-(methylsulfanyl)-1H-pyrazole-4-carbonyl]-5-methyl- 3-(methylsulfanyl)-1H-pyrazole-4-carboxylate
• Formula: C17 H25 N5 O3 S2
• Calculated formula: C17 H25 N5 O3 S2
• SMILES: CCOC(=O)c1c(SC)nn(c1C)C(=O)c1c(SC)nn(c1N)C(C)(C)C
• Title of publication: Ethyl 1-[5-amino-1-<i>tert</i>-butyl-3-(methylsulfanyl)-1<i>H</i>-pyrazole-4-carbonyl]-5-methyl-3-(methylsulfanyl)-1<i>H</i>-pyrazole-4-carboxylate
• Authors of publication: Jun-Fei Li; Hai-Bin Song; You-Quan Zhu; Hua-Zheng Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1679 - o1681
• a: 9.3972 ± 0.0014 Å
• b: 22.87 ± 0.003 Å
• c: 10.4065 ± 0.0016 Å
• α: 90°
• β: 105.976 ± 0.002°
• γ: 90°
• Cell volume: 2150.1 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0663
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1174
• 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: Yes
• Has Fobs: Yes