Information card for entry 4033156

Structure parameters

• Common name: methoxypehnyl amino nitrobenzoyl oxobut enoic acid ethyl
• Formula: C20 H18 N2 O7
• Calculated formula: C20 H18 N2 O7
• SMILES: O=C(/C(C(=O)c1ccc(N(=O)=O)cc1)=C\Nc1ccc(OC)cc1)C(=O)OCC
• 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: 30.378 ± 0.006 Å
• b: 6.892 ± 0.002 Å
• c: 17.711 ± 0.004 Å
• α: 90 ± 0.03°
• β: 102.59 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 3618.9 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.2425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No