Information card for entry 4033155

Structure parameters

• Common name: (4-nitrobenzoyl)-2-oxo-4-(phenylamino)but-3-enoic acid e
• Formula: C19 H16 N2 O6
• Calculated formula: C19 H16 N2 O6
• SMILES: O(C(=O)C(=O)/C(=C\Nc1ccccc1)C(=O)c1ccc(N(=O)=O)cc1)CC
• Title of publication: Unconventional Method for Synthesis of 3-Carboxyethyl-4-formyl(hydroxy)-5-aryl-N-arylpyrazoles.
• Authors of publication: da Silva, Michael J. V.; Poletto, Julia; Jacomini, Andrey P.; Pianoski, Karlos E.; Gonçalves, Davana S; Ribeiro, Gessica M.; de S Melo, Samara M; Back, Davi F.; Moura, Sidnei; Rosa, Fernanda A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12590 - 12602
• a: 11.951 ± 0.005 Å
• b: 7.561 ± 0.003 Å
• c: 20.015 ± 0.008 Å
• α: 90°
• β: 99.777 ± 0.01°
• γ: 90°
• Cell volume: 1782.3 ± 1.3 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 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: 0.0927
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No