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Information card for entry 4036712
Preview
Coordinates | 4036712.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H18 Cl N O |
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Calculated formula | C22 H18 Cl N O |
SMILES | Clc1ccc(cc1)/C(=C/C(=O)N(C)c1ccccc1)c1ccccc1 |
Title of publication | Metal-Free Synthesis of 3-Arylquinolin-2-ones from Acrylic Amides via a Highly Regioselective 1,2-Aryl Migration: An Experimental and Computational Study. |
Authors of publication | Liu, Le; Zhang, Tonghuan; Yang, Yun-Fang; Zhang-Negrerie, Daisy; Zhang, Xinhao; Du, Yunfei; Wu, Yun-Dong; Zhao, Kang |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 10 |
Pages of publication | 4058 - 4065 |
a | 14.855 ± 0.008 Å |
b | 14.726 ± 0.008 Å |
c | 16.022 ± 0.009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3505 ± 3 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0565 |
Residual factor for significantly intense reflections | 0.0448 |
Weighted residual factors for significantly intense reflections | 0.1058 |
Weighted residual factors for all reflections included in the refinement | 0.1126 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4036712.html
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