Information card for entry 4033153

Structure parameters

• Common name: isopropylamino nitrobenzoyl oxobut enoic acid ethyl ester
• Chemical name: (Z)-4-(isopropylamino)-3-(4-nitrobenzoyl)-2-oxobut-3-enoic acid ethyl ester
• Formula: C16 H18 N2 O6
• Calculated formula: C16 H18 N2 O6
• SMILES: O=C(/C(=C\NC(C)C)C(=O)c1ccc(N(=O)=O)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: 14.1028 ± 0.0003 Å
• b: 11.5412 ± 0.0003 Å
• c: 10.4124 ± 0.0002 Å
• α: 90°
• β: 98.178 ± 0.001°
• γ: 90°
• Cell volume: 1677.52 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No