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Information card for entry 4125644
Preview
Coordinates | 4125644.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H8 N O2 |
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Calculated formula | C15 H9 O2 |
SMILES | c1(ccc(C(=O)c2ccc(C#C)cc2)cc1)O |
Title of publication | Visible Light Copper Photoredox-Catalyzed Aerobic Oxidative Coupling of Phenols and Terminal Alkynes: Regioselective Synthesis of Functionalized Ketones via C≡C Triple Bond Cleavage. |
Authors of publication | Sagadevan, Arunachalam; Charpe, Vaibhav Pramod; Ragupathi, Ayyakkannu; Hwang, Kuo Chu |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 8 |
Pages of publication | 2896 - 2899 |
a | 11.08 ± 0.007 Å |
b | 27.686 ± 0.016 Å |
c | 9.526 ± 0.006 Å |
α | 90° |
β | 96.376 ± 0.014° |
γ | 90° |
Cell volume | 2904 ± 3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1161 |
Residual factor for significantly intense reflections | 0.056 |
Weighted residual factors for significantly intense reflections | 0.1214 |
Weighted residual factors for all reflections included in the refinement | 0.1371 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.886 |
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/4125644.html
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