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Information card for entry 4033154
Preview
Coordinates | 4033154.cif |
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Original paper (by DOI) | HTML |
Common name | (z)-4-(tert-butylamino)-3-(4-nitrobenzoyl)-2-oxobut-3-enoic acid ethyl ester |
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Formula | C17 H20 N2 O6 |
Calculated formula | C17 H20 N2 O6 |
SMILES | O=C(/C(=C\NC(C)(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 | 8.7087 ± 0.0013 Å |
b | 11.9143 ± 0.0018 Å |
c | 17.31 ± 0.003 Å |
α | 90° |
β | 97.997 ± 0.013° |
γ | 90° |
Cell volume | 1778.6 ± 0.5 Å3 |
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/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0592 |
Residual factor for significantly intense reflections | 0.0493 |
Weighted residual factors for significantly intense reflections | 0.1314 |
Weighted residual factors for all reflections included in the refinement | 0.1416 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4033154.html
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Users of the data should acknowledge the original authors of the
structural data.