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Information card for entry 4134158
Preview
Coordinates | 4134158.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H19 N O3 S |
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Calculated formula | C22 H19 N O3 S |
SMILES | S(=O)(=O)(N1c2ccccc2C(O)(/C1=C/c1ccccc1)c1ccccc1)C |
Title of publication | Ynamide Smiles Rearrangement Triggered by Visible-Light-Mediated Regioselective Ketyl-Ynamide Coupling: Rapid Access to Functionalized Indoles and Isoquinolines. |
Authors of publication | Wang, Ze-Shu; Chen, Yang-Bo; Zhang, Hao-Wen; Sun, Zhou; Zhu, Chunyin; Ye, Long-Wu |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2020 |
a | 9.1204 ± 0.0018 Å |
b | 18.592 ± 0.004 Å |
c | 11.379 ± 0.002 Å |
α | 90° |
β | 108.39 ± 0.003° |
γ | 90° |
Cell volume | 1831 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0686 |
Residual factor for significantly intense reflections | 0.0591 |
Weighted residual factors for significantly intense reflections | 0.1255 |
Weighted residual factors for all reflections included in the refinement | 0.1299 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4134158.html
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