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Information card for entry 4036977
Preview
Coordinates | 4036977.cif |
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Original paper (by DOI) | HTML |
Chemical name | 4-{[(1Z)-3-Oxobut-1-en-1-yl]amino}benzoate |
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Formula | C13 H15 N O3 |
Calculated formula | C13 H15 N O3 |
SMILES | O=C(/C=C\Nc1ccc(cc1)C(=O)OCC)C |
Title of publication | Conjugate Addition of 3-Buytn-2-one to Anilines in Ethanol: Alkene Geometric Insights through In Situ FTIR Monitoring. |
Authors of publication | Chisholm, David R.; Valentine, Roy; Pohl, Ehmke; Whiting, Andrew |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 17 |
Pages of publication | 7557 - 7565 |
a | 15.2021 ± 0.0011 Å |
b | 5.4894 ± 0.0004 Å |
c | 15.9041 ± 0.0012 Å |
α | 90° |
β | 113.345 ± 0.001° |
γ | 90° |
Cell volume | 1218.55 ± 0.16 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 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 | 0.0402 |
Residual factor for significantly intense reflections | 0.0399 |
Weighted residual factors for significantly intense reflections | 0.1058 |
Weighted residual factors for all reflections included in the refinement | 0.1062 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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