Information card for entry 2210551

Structure parameters

• Chemical name: Ethyl 1-[6-(dimethylamino)pyridazin-3-yl]-5-methyl-1H-pyrazole-4-carboxylate
• Formula: C13 H17 N5 O2
• Calculated formula: C13 H17 N5 O2
• SMILES: O=C(OCC)c1cnn(c2nnc(N(C)C)cc2)c1C
• Title of publication: Ethyl 1-[6-(dimethylamino)pyridazin-3-yl]-5-methyl-1<i>H</i>-pyrazole-4-carboxylate
• Authors of publication: Fang-Zhong Hu; Gui-Feng Zhang; You-Quan Zhu; Hua-Zheng Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4638 - o4639
• a: 9.87 ± 0.002 Å
• b: 10.65 ± 0.002 Å
• c: 13.896 ± 0.003 Å
• α: 90°
• β: 107.044 ± 0.004°
• γ: 90°
• Cell volume: 1396.5 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.1071
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes