Information card for entry 7223607

Structure parameters

• Common name: 5-carboxyethyl-4-[4ethoxy(oxo)acetyl]-1-phenyl-1H-pyrazol
• Chemical name: 5-carboxyethyl-4-[4ethoxy(oxo)acetyl]-1-phenyl-1H-pyrazol
• Formula: C16 H16 N2 O5
• Calculated formula: C16 H16 N2 O5
• SMILES: O(C(=O)c1n(ncc1C(=O)C(=O)OCC)c1ccccc1)CC
• Title of publication: Theoretical and experimental investigation of the polyeletrophilic β-enamino diketone: straightforward and highly regioselective synthesis of 1,4,5-trisubstituted pyrazoles and pyrazolo[3,4-d]pyridazinones
• Authors of publication: da Silva, Michael J. V.; Silva, Raí G. M.; Melo, Ulisses Z.; Gonçalves, Davana S.; Back, Davi F.; Moura, Sidnei; Pontes, Rodrigo M.; Basso, Ernani A.; Gauze, Gisele F.; Rosa, Fernanda A.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 290
• a: 7.3305 ± 0.0002 Å
• b: 10.614 ± 0.0003 Å
• c: 11.3269 ± 0.0003 Å
• α: 67.359 ± 0.001°
• β: 80.119 ± 0.001°
• γ: 81.565 ± 0.001°
• Cell volume: 798.16 ± 0.04 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No