Information card for entry 2014766

Structure parameters

• Chemical name: 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-(2-nitrophenylsulfonyl)-1H- pyrazole-4-carboxylate
• Formula: C18 H19 N7 O6 S
• Calculated formula: C18 H19 N7 O6 S
• SMILES: S(=O)(=O)(n1nc(Nc2nc(cc(n2)C)C)c(c1N)C(=O)OCC)c1c(N(=O)=O)cccc1
• 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: 10.536 ± 0.002 Å
• b: 13.715 ± 0.003 Å
• c: 14.443 ± 0.003 Å
• α: 90°
• β: 93.57 ± 0.008°
• γ: 90°
• Cell volume: 2083 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0883
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes