Information card for entry 2213287

Structure parameters

• Chemical name: Dimethyl 3-(<i>tert</i>-butylamino)-7-phenyl-5-oxo-1<i>H</i>,5<i>H</i>-pyrazolo[1,2-\ <i>a</i>]pyrazole-1,2-dicarboxylate
• Formula: C20 H23 N3 O5
• Calculated formula: C20 H23 N3 O5
• SMILES: O(C)C(=O)C1=C(NC(C)(C)C)n2n(C1C(=O)OC)c(cc2=O)c1ccccc1
• Title of publication: Dimethyl 3-(<i>tert</i>-butylamino)-5-oxo-7-phenyl-1<i>H</i>,5<i>H</i>-pyrazolo[1,2-<i>a</i>]pyrazole-1,2-dicarboxylate
• Authors of publication: Abbasi, Alireza; Adib, Mehdi; Eriksson, Lars
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2115 - o2116
• a: 12.1826 ± 0.0008 Å
• b: 9.4017 ± 0.0006 Å
• c: 17.1789 ± 0.0012 Å
• α: 90°
• β: 91.059 ± 0.006°
• γ: 90°
• Cell volume: 1967.3 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes