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Information card for entry 4033024
Preview
Coordinates | 4033024.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H17 N O5 |
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Calculated formula | C20 H17 N O5 |
SMILES | O(C)C(=O)C1(NC(=C(C1=O)C(=O)OC)c1ccccc1)c1ccccc1 |
Title of publication | TBHP/TBAI-Mediated Oxidative Cascade Reaction Consisting of Dimerization, Cyclization, and 1,2-Aryl Migration: Metal-Free Synthesis of Pyrrolin-4-ones and Highly Substituted Pyrroles. |
Authors of publication | Zhao, Xiaoyuan; Zhang, Yong; Deng, Jun; Zhang-Negrerie, Daisy; Du, Yunfei |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 23 |
Pages of publication | 12682 - 12690 |
a | 14.49 ± 0.003 Å |
b | 11.438 ± 0.003 Å |
c | 20.816 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3450 ± 1.3 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0686 |
Residual factor for significantly intense reflections | 0.0541 |
Weighted residual factors for significantly intense reflections | 0.1291 |
Weighted residual factors for all reflections included in the refinement | 0.1381 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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