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Information card for entry 4037838
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Coordinates | 4037838.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H28 N2 O6 Pd |
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Calculated formula | C34 H28 N2 O6 Pd |
SMILES | c12ccccc1c(cc[n]2[Pd](OC(=O)C)([n]1c2ccccc2c(cc1)Oc1ccccc1)OC(=O)C)Oc1ccccc1 |
Title of publication | One-Pot Cross-Coupling/C‒H Functionalization Reactions: Quinoline as a Substrate and Ligand through N‒Pd Interaction |
Authors of publication | Shanahan, Rachel M.; Hickey, Aobha; Bateman, Lorraine M.; Light, Mark E.; McGlacken, Gerard P. |
Journal of publication | The Journal of Organic Chemistry |
Year of publication | 2020 |
a | 18.3076 ± 0.0003 Å |
b | 7.827 ± 0.0001 Å |
c | 22.6989 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3252.61 ± 0.09 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0586 |
Residual factor for significantly intense reflections | 0.0561 |
Weighted residual factors for significantly intense reflections | 0.0984 |
Weighted residual factors for all reflections included in the refinement | 0.0996 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.251 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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