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Information card for entry 4120854
Preview
Coordinates | 4120854.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H15 N O3 |
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Calculated formula | C20 H15 N O3 |
SMILES | O=C1c2ccccc2CCC1c1ccc(N(=O)=O)c2ccccc12 |
Title of publication | Aerobic, Transition-Metal-Free, Direct, and Regiospecific Mono-α-arylation of Ketones: Synthesis and Mechanism by DFT Calculations |
Authors of publication | Qing-Long Xu; Hongyin Gao; Muhammed Yousufuddin; Daniel H. Ess; László Kürti |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2013 |
Journal volume | 135 |
Pages of publication | 14048 - 14051 |
a | 7.1761 ± 0.0015 Å |
b | 10.402 ± 0.002 Å |
c | 10.811 ± 0.002 Å |
α | 97.229 ± 0.003° |
β | 101.48 ± 0.003° |
γ | 107.079 ± 0.003° |
Cell volume | 741.2 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0785 |
Residual factor for significantly intense reflections | 0.0732 |
Weighted residual factors for significantly intense reflections | 0.2233 |
Weighted residual factors for all reflections included in the refinement | 0.2307 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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