Information card for entry 2014765

Structure parameters

• Chemical name: Ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-methyl-1H- pyrazole-4-carboxylate
• Formula: C13 H18 N6 O2
• Calculated formula: C13 H18 N6 O2
• SMILES: n1c(cc(nc1Nc1nn(c(N)c1C(=O)OCC)C)C)C
• Title of publication: Ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-methyl-1<i>H</i>-pyrazole-4-carboxylate and ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-(2-nitrophenylsulfonyl)-1<i>H</i>-pyrazole-4-carboxylate
• Authors of publication: Chao Wu; You-Quan Zhu; Hua-Bin Li; Jian-Rong Li; Xue-Ling Ren; Bin Li; Hua-Zheng Yang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o281 - o283
• a: 7.5466 ± 0.0015 Å
• b: 9.042 ± 0.002 Å
• c: 22.412 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1529.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes